Table of Contents
ChemAxon pKa calculator
Calculates protonation constants
The pKa calculator generates the following properties
Negative charges: Number of negative charges on the major microspecies at the given pH
Positive charges: Number of positive charges on the major microspecies at the given pH
Total charge: Total charge on the major microspecies at the given pH
Number of charges: Number of charges on the major microspecies at the given pH
Strongest acidic pKa: Lowest acidic pKa
Strongest basic pKa: Highest basic pKa
Options
Temperature (Kelvin)
Calculates pKa values at the given temperature (in Kelvin)
Tautomerization
Consider tautomerization and resonance
pH
Calculates pKa values at the given pH. Not effective in Strongest acidic and basic pKa calculations.
Minimum basic pKa
Consider groups with a basic pKa above the given value
Maximum acidic pKa
Consider groups with an acidic pKa below the given value