Molecule ID: mol21161

SMILES: CN1CCN(Cc2ccc(S(=O)(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1

InChI: InChI=1S/C16H21N3O4S3/c1-18-6-8-19(9-7-18)11-13-2-4-14(5-3-13)25(20,21)15-10-16(24-12-15)26(17,22)23/h2-5,10,12H,6-9,11H2,1H3,(H2,17,22,23)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.40 Baltruschat ChEMBL 1 » 0
9.25 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization