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basicproperties

BASIC PROPERTIES

Components: Number of components of the entry

Mass: Average molecular mass calculated from the atomic masses of all isotopes weighted by their natural occurrence

Chiral centers: Number of chiral centers R/S chiral centers: Number of chiral centers with R or S configurations

Unknown chiral centers: Number of chiral centers with unknown configuration

Undefined chiral centers: Number of chiral centers with undefined configuration

Stereo double bonds: Number of stereo double bonds

Cis-trans stereo double bonds: Number of stereo double bonds with cis or trans configuration

Unknown stereo double bonds: Number of stereo double bonds with unknown configuration

Undefined stereo double bonds: Number of stereo double bonds with undefined configuration

Atoms: Number of atoms

Heavy atoms: Number of heavy atoms

Hydrogen atoms: Number of H atoms

Heteroatoms: Number of atoms except C and H atoms

N/O atoms: Number of N and O atoms

Inorganic atoms: Number of atoms except H, C, N, O, S, P, F, Cl, Br, I and B atoms

Halogen atoms: Number of F, Cl, Br and I atoms

logP: Logarithm of the octanol/water partition coefficient

PSA: Polar surface area

Refractivity: Molar refractivity

Rings: Number of rings

Rotatable bonds: Number of rotatable bonds

H-bond donors: Number of H-bond donors

H-bond acceptors: Number of H-bond acceptors

RO5 violations: Number of rule-of-five violations

RO3 violations: Number of rule-of-three violations

basicproperties.txt · Last modified: 2013/10/11 14:43 by rkiss