Molecule ID: mol378
SMILES: NC(=O)C1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1
InChI: InChI=1S/C17H20N4O2S/c18-16(23)13-6-8-21(9-7-13)10-15(22)20-17-19-14(11-24-17)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H2,18,23)(H,19,20,22)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.20 | OCHEM | 1 » 0 |
| 6.20 | Settimo | 1 » 0 |
| 10.20 | OCHEM | 0 » -1 |
| 10.20 | Settimo | 0 » -1 |
| 10.20 | AttenGpKa training set | 0 » -1 |