Molecule ID: mol403
SMILES: CC1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1
InChI: InChI=1S/C17H21N3OS/c1-13-7-9-20(10-8-13)11-16(21)19-17-18-15(12-22-17)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3,(H,18,19,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.30 | OCHEM | 1 » 0 |
| 7.30 | Settimo | 1 » 0 |
| 10.50 | OCHEM | 0 » -1 |
| 10.50 | Settimo | 0 » -1 |
| 10.50 | AttenGpKa training set | 0 » -1 |