Molecule ID: mol21195
SMILES: NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3ccccn3)cc2)cs1
InChI: InChI=1S/C17H17N3O4S3/c18-27(23,24)17-9-16(12-25-17)26(21,22)15-6-4-13(5-7-15)10-19-11-14-3-1-2-8-20-14/h1-9,12,19H,10-11H2,(H2,18,23,24)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.55 | Baltruschat ChEMBL | 2 » 1 |
| 6.25 | Baltruschat ChEMBL | 1 » 0 |
| 8.92 | Baltruschat ChEMBL | 0 » -1 |