From basic acid-base chemistry I know tat given a molecule and its pKa values per site it is possible to calculate the "macrospecies" distribution at any given pH.
Now the thing is that there might be multiple "microspecies" for a given "macrospecies". So for molecule with SMILES "NCNC" and formal charge 1 there exist 2 forms
The question is how do I calculate the ratio between these two at a given pH?
I see that in the pKa plugin this can be achived, for the example compound I get the distribution of
so a ratio of 52/32 or 1.6:1. It seems to me this ratio is constant, but how can I get that easily form Chemaxon API?