Molecule ID: mol21160

SMILES: CC(C)CCNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1

InChI: InChI=1S/C17H22N2O3S2/c1-12(2)6-7-19-10-13-4-3-5-14(8-13)17(20)15-9-16(23-11-15)24(18,21)22/h3-5,8-9,11-12,19H,6-7,10H2,1-2H3,(H2,18,21,22)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization