Molecule ID: mol12314
SMILES: O=C1C(CCSc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChI: InChI=1S/C23H20N2O2S/c26-22-21(16-17-28-20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.55 | QSARToolbox | 0 » -1 |
| 3.45 | AttenGpKa training set | 0 » -1 |