Calculates protonation constants

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

Calculates pKa values at the given temperature (in Kelvin)

Consider tautomerization and resonance

Calculates pKa values at the given pH. Not effective in Strongest acidic and basic pKa calculations.

Consider groups with a basic pKa above the given value

Consider groups with an acidic pKa below the given value