Molecule ID: mol31044

SMILES: CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3)OS(=O)(=O)c3cc(S(=O)(=O)O)c(O)cc32)cc1

InChI: InChI=1S/C27H32N2O7S2/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(37(31,32)33)18-25(23)38(34,35)36-27/h9-18,30H,5-8H2,1-4H3,(H,31,32,33)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.63 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization