Molecule ID: mol12607
SMILES: NC(=S)c1ccc([N+](=O)[O-])cc1
InChI: InChI=1S/C7H6N2O2S/c8-7(12)5-1-3-6(4-2-5)9(10)11/h1-4H,(H2,8,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -4.02 | AttenGpKa training set | 1 » 0 |
| 11.84 | Datawarrior | 0 » -1 |
| 11.84 | OCHEM | 0 » -1 |
| 11.84 | QSARToolbox | 0 » -1 |