Molecule ID: mol21191

SMILES: CCN(CC)Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O

InChI: InChI=1S/C15H20N2O5S3/c1-3-17(4-2)9-11-5-6-12(7-14(11)18)24(19,20)13-8-15(23-10-13)25(16,21)22/h5-8,10,18H,3-4,9H2,1-2H3,(H2,16,21,22)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization