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ChemAxon properties
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logP: Logarithm of the octanol/water partition coefficient
logD (at pH=7.4): Logarithm of the octanol/water distribution coefficient at pH=7.4
Negative charges (at pH=7.4): Number of negative charges on the major microspecies at pH=7.4
Positive charges (at pH=7.4): Number of positive charges on the major microspecies at pH=7.4
Total charge (at pH=7.4): Total charge on the major microspecies at pH=7.4
Number of charges (at pH=7.4): Number of charges on the major microspecies at pH=7.4
Strongest acidic pKa: Lowest acidic pKa
Strongest basic pKa: Highest basic pKa
Average charge (at pH=7.4): Average charge of the microspecies population at pH=7.4
Isoelectric point: pH value where the net charge of an ionizable molecule is zero
Atoms: Number of atoms
Carbon atoms: Number of carbon atoms
Nitrogen atoms: Number of nitrogen atoms
Oxygen atoms: Number of oxygen atoms
N/O atoms: Number of nitrogen and oxygen atoms
Exact mass: Monoisotopic molecular mass calculated from the atomic masses of the most frequent natural isotopes
Mass: Average molecular mass calculated from the atomic masses of all isotopes weighted by their natural occurrence
Molecular polarizability: Molecular polarizability calculated from atomic contributions
Molecular polarizability (at pH=7.4): Molecular polarizability of the major microspecies at pH=7.4 calculated from atomic contributions
Aliphatic atoms: Number of aliphatic atoms
Aliphatic bonds: Number of aliphatic bonds
Aliphatic rings: Number of aliphatic rings
Aliphatic 3-membered rings: Number of aliphatic 3-membered rings
Aliphatic 4-membered rings: Number of aliphatic 4-membered rings
Aliphatic 5-membered rings: Number of aliphatic 5-membered rings
Aliphatic 6-membered rings: Number of aliphatic 6-membered rings
Aliphatic 7-membered rings: Number of aliphatic 7-membered rings
Aliphatic 8-membered rings: Number of aliphatic 8-membered rings
Aromatic atoms: Number of aromatic atoms
Aromatic bonds: Number of aromatic bonds
Aromatic rings: Number of aromatic rings
Aromatic 3-membered rings: Number of aromatic 3-membered rings
Aromatic 4-membered rings: Number of aromatic 4-membered rings
Aromatic 5-membered rings: Number of aromatic 5-membered rings
Aromatic 6-membered rings: Number of aromatic 6-membered rings
Aromatic 7-membered rings: Number of aromatic 7-membered rings
Aromatic 8-membered rings: Number of aromatic 8-membered rings
ASA (at pH=7.4): Total solvent accessible surface area (in Angstrom2) of major microspecies at pH=7.4
ASA+ (at pH=7.4): Solvent accessible surface area (in Angstrom2) of all atoms with positive partial charge of major microspecies at pH=7.4
ASA- (at pH=7.4): Solvent accessible surface area (in Angstrom2) of all atoms with negative partial charge of major microspecies at pH=7.4
ASA_H (at pH=7.4): Solvent accessible surface area (in Angstrom2) of all hydrophobic (|qi|<0.125) atoms (|qi| is the absolute value of the partial charge of the atom) of major microspecies at pH=7.4
ASA_P (at pH=7.4): Solvent accessible surface area (in Angstrom2) of all polar (|qi|>0.125) atoms (|qi| is the absolute value of the partial charge of the atom) of major microspecies at pH=7.4
ASA: Total solvent accessible surface area (in Angstrom2)
ASA+: Solvent accessible surface area (in Angstrom2) of all atoms with positive partial charge
ASA-: Solvent accessible surface area (in Angstrom2) of all atoms with negative partial charge
ASA_H: Solvent accessible surface area (in Angstrom2) of all hydrophobic (|qi|<0.125) atoms (|qi| is the absolute value of the partial charge of the atom)
ASA_P: Solvent accessible surface area (in Angstrom2) of all polar (|qi|>0.125) atoms (|qi| is the absolute value of the partial charge of the atom)
Asymmetric atoms: Number of asymmetric atoms
Balaban index: Balaban distance connectivity, which is the average distance sum connectivity
Bonds: Number of bonds including bonds of hydrogen atoms
Carbon rings: Number of rings containing carbon atoms only
Aliphatic carbon rings: Number of aliphatic rings containing carbon atoms only
Aromatic carbon rings: Number of aromatic rings containing carbon atoms only
Chain atoms: Number of chain atoms (non-ring atoms excluding hydrogens)
Chain bonds: Number of chain bonds (non-ring bonds excluding bonds of hydrogen atoms)
Chiral centers: Number of tetrahedral stereogenic center atoms.
Cyclomatic number: Smallest number of bonds which must be removed so that no circuit remains. Also known as circuit rank.
Fused aliphatic rings: Number of fused aliphatic rings
Fused aromatic rings: Number of fused aromatic rings
Fused rings: Number of fused rings
Harary index: Half-sum of the off-diagonal elements of the reciprocal molecular distance matrix
Hetero aliphatic rings: Number of aliphatic heterocycles
Hetero aromatic rings: Number of aromatic heterocycles
Hetero rings: Number of heterocycles
Hyper Wiener index: A variant of the Wiener index
Largest ring size: Size of the largest ring
Largest ring system size: Number of rings in the largest ring system
VdWSA (at pH=7.4): Van der Waals surface area of the major microspecies at pH=7.4
VdWSA: Van der Waals surface area
Platt index: Sum of the edge degrees of a molecular graph
PSA (at pH=7.4): Topological polar surface area of the major microspecies at pH=7.4
PSA: Topological polar surface area
Randic index: Harmonic sum of the geometric means of the node degrees for each edge
Ring atoms: Number of ring atoms
Ring bonds: Number of ring bonds
Rings: Number of rings (smallest set of smallest rings)
3-membered rings: Number of 3-membered rings
4-membered rings: Number of 4-membered rings
5-membered rings: Number of 5-membered rings
6-membered rings: Number of 6-membered rings
7-membered rings: Number of 7-membered rings
8-membered rings: Number of 8-membered rings
Ring systems: Number of disjunct ring systems
Rotatable bonds: Number of rotatable bonds
Smallest ring size: Size of the smallest ring
Smallest ring system size: Number of rings in the smallest ring system
Cis-trans stereo double bonds: Number of double bonds with defined cis or trans stereochemistry
Szeged index: Wiener index extended for cyclic graphs by counting the number of atoms on both sides of each bond (those atoms only which are nearer to the given side of the bond than to the other), and sum these counts.
Wiener index: Average topological atom distance (half of the sum of all atom distances)
Wiener polarity: Number of 3 bond length distances
Double bond stereoisomers: Number of double bond stereoisomers
Stereoisomers: Number of stereoisomers
Tautomers (at pH=7.4): Number of dominant tautomers at pH=7.4
Tetrahedral stereoisomers: Number of tetrahedral stereoisomers
H-bond acceptors: Number of hydrogen bond acceptor atoms
H-bond acceptors (at pH=7.4): Number of hydrogen bond acceptor atoms of the major microspecies at pH=7.4
H-bond acceptor sites: Number of hydrogen bond acceptor sites
H-bond acceptor sites (at pH=7.4): Number of hydrogen bond acceptor sites of the major microspecies at pH=7.4
H-bond donors: Infobox: Number of hydrogen bond donor atoms
H-bond donors (at pH=7.4): Number of hydrogen bond donor atoms of the major microspecies at pH=7.4”
H-bond donor sites: Number of hydrogen bond donor sites
H-bond donor sites (at pH=7.4): Number of hydrogen bond donor sites of the major microspecies at pH=7.4
HMO Pi energy: Pi energy of the aromatic ring(s) (dimension beta)
HMO Pi energy (at pH=7.4): Pi energy of the aromatic ring(s) (dimension beta) of the major microspecies at pH=7.4
Refractivity: Molar refractivity
Resonants: Number of resonance structures
RO5 violations (at pH=7.4): Number of rule-of-five (Lipinski) violations of the major microspecies at pH=7.4
RO5 violations: Number of rule-of-five (Lipinski) violations
RO3 violations (at pH=7.4): Number of rule-of-three (Astex) violations of the major microspecies at pH=7.4
RO3 violations: Number of rule-of-three (Astex) violations