pKa

Most molecules contain some specific functional groups likely to lose or gain proton(s) under specific circumstances. Each equilibrium between the protonated and deprotonated forms of the molecule can be described with a constant value called pKa. The pKa Plugin calculates the pKa values of the molecule based on its partial charge distribution.

Input ports

1. Type: Table
   Data Input
   Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output ports

1. Type: Table
   Data Output
   Output table that contains pKa.