Molecule ID: mol462
SMILES: O=[N+]([O-])c1cccc(S)c1
InChI: InChI=1S/C6H5NO2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.50 | QSARToolbox | 0 » -1 |
| 4.92 | AttenGpKa training set | 0 » -1 |
| 5.24 | QSARToolbox | 0 » -1 |
| 5.24 | QSARToolbox | 0 » -1 |
| 5.24 | OCHEM | 0 » -1 |
| 5.24 | Datawarrior | 0 » -1 |
| 5.24 | Hunt | 0 » -1 |
| 5.24 | OCHEM | 0 » -1 |
| 5.24 | IUPAC digitized pKa | 0 » -1 |
| 6.08 | QSARToolbox | 0 » -1 |
| 6.08 | QSARToolbox | 0 » -1 |