Molecule ID: mol20282

SMILES: COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1

InChI: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.13 AttenGpKa training set 2 » 1
5.98 Baltruschat ChEMBL 0 » -1
6.14 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization