Molecule ID: mol374
SMILES: O=C(CN1CCCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1
InChI: InChI=1S/C16H18ClN3OS/c17-13-6-4-12(5-7-13)14-11-22-16(18-14)19-15(21)10-20-8-2-1-3-9-20/h4-7,11H,1-3,8-10H2,(H,18,19,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.20 | OCHEM | 1 » 0 |
| 7.20 | Settimo | 1 » 0 |
| 10.40 | OCHEM | 0 » -1 |
| 10.40 | Settimo | 0 » -1 |
| 10.40 | AttenGpKa training set | 0 » -1 |