Molecule ID: mol470
SMILES: Cc1ccc(S)cc1
InChI: InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.19 | QSARToolbox | 0 » -1 |
| 6.47 | OCHEM | 0 » -1 |
| 6.47 | Datawarrior | 0 » -1 |
| 6.50 | IUPAC digitized pKa | 0 » -1 |
| 6.52 | IUPAC digitized pKa | 0 » -1 |
| 6.52 | OCHEM | 0 » -1 |
| 6.52 | OCHEM | 0 » -1 |
| 6.82 | IUPAC digitized pKa | 0 » -1 |
| 6.82 | OCHEM | 0 » -1 |
| 6.82 | Hunt | 0 » -1 |
| 6.82 | OCHEM | 0 » -1 |
| 6.82 | AttenGpKa training set | 0 » -1 |
| 6.82 | QSARToolbox | 0 » -1 |