Molecule ID: mol18276
SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12
InChI: InChI=1S/C21H20N4O3S/c1-28-20-12-14(25-29(2,26)27)8-10-18(20)24-21-15-5-3-4-6-17(15)23-19-11-13(22)7-9-16(19)21/h3-12,25H,22H2,1-2H3,(H,23,24)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.36 | Baltruschat ChEMBL | 1 » 0 |
| 9.50 | Baltruschat ChEMBL | 0 » -1 |
| 9.92 | OCHEM | 0 » -1 |
| 9.92 | Baltruschat ChEMBL | 0 » -1 |