User d1652f6be1
13-10-2016 16:48:37
I am getting very different answers for a tetrazole pKa depending on which neutral tautomer is specified:
> cxcalc pKa "c1[nH]nnn1"
id apKa1 apKa2 bpKa1 bpKa2 atoms
1 4.81 -0.85 -5.53 2,5,3
> cxcalc pKa "c1n[nH]nn1"
id apKa1 apKa2 bpKa1 bpKa2 atoms
1 7.34 -1.52 -4.32 3,4,2
So the 1H tautomer is predicted at 4.81, which is about right, but the 2H tautomer is predicted at 7.3, which is clearly very wrong. Looks like a bug to me, unless I'm doing something stupid....
Thanks,
Paul