Molecule ID: mol13031
SMILES: CC(=S)Nc1ccccc1
InChI: InChI=1S/C8H9NS/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -3.34 | AttenGpKa training set | 1 » 0 |
| 11.56 | Datawarrior | 0 » -1 |
| 11.56 | OCHEM | 0 » -1 |
| 11.56 | QSARToolbox | 0 » -1 |
| 11.60 | AttenGpKa training set | 0 » -1 |