Free software for pKa calculation from chemical structure?
Posted 17 July 2011 - 03:53 AM
I am looking for software (preferably free) to calculate pKa for several compounds based on their chemical structure (from file or drawing by hand).
Chemicalize.org seems to have that option but it still in the beta stage and all I'm getting is errors and crashing browser when I try to enter new structure.
Posted 17 July 2011 - 04:35 AM
One must presume that long and short arguments contribute to the same end. - Epicurus
...except casandra's that belong to the funniest, most interesting and imaginative (or over-imaginative?) ones, I suppose.
That is....if she posts at all.
Posted 17 July 2011 - 06:42 AM
I'm no longer in academia so I can't count on getting cheap licence and my company won't pay for the licence so I can check out my hunch.
Those are kinda new compounds - products of pre-column derivatization (for HPLC) of rather rare amino acid derivative and several interfering compounds. Knowing their pKa I could attempt to optimize resolution without resorting to trial and error or guessing.