Molecule ID: mol444
SMILES: Nc1ccccc1S
InChI: InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.91 | IUPAC digitized pKa | 1 » 0 |
| 2.95 | AttenGpKa training set | 1 » 0 |
| 3.00 | IUPAC digitized pKa | 1 » 0 |
| 3.00 | OCHEM | 1 » 0 |
| 3.00 | QSARToolbox | 1 » 0 |
| 6.22 | IUPAC digitized pKa | 0 » -1 |
| 6.25 | AttenGpKa training set | 0 » -1 |
| 6.50 | IUPAC digitized pKa | 0 » -1 |
| 6.59 | IUPAC digitized pKa | 0 » -1 |
| 6.59 | OCHEM | 0 » -1 |
| 6.59 | Hunt | 0 » -1 |
| 6.59 | QSARToolbox | 0 » -1 |
| 6.59 | QSARToolbox | 0 » -1 |
| 7.90 | OCHEM | 0 » -1 |
| 7.90 | OCHEM | 0 » -1 |