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chemaxoncalcpka

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

chemaxoncalcpka.txt · Last modified: 2012/10/15 11:12 by rkiss