Molecule ID: mol3344
SMILES: Nc1ccc(O)cc1O
InChI: InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.70 | OCHEM | 1 » 0 |
| 5.70 | QSARToolbox | 1 » 0 |
| 5.70 | QSARToolbox | 1 » 0 |
| 5.70 | IUPAC digitized pKa | 1 » 0 |
| 5.70 | Datawarrior | 1 » 0 |
| 5.70 | OCHEM | 1 » 0 |
| 7.91 | IUPAC digitized pKa | 1 » 0 |
| 7.91 | AttenGpKa training set | 1 » 0 |
| 9.16 | IUPAC digitized pKa | 0 » -1 |
| 9.16 | AttenGpKa training set | 0 » -1 |
| 9.30 | IUPAC digitized pKa | 0 » -1 |
| 9.30 | Datawarrior | 0 » -1 |
| 9.30 | OCHEM | 0 » -1 |
| 9.30 | QSARToolbox | 0 » -1 |
| 9.30 | QSARToolbox | 0 » -1 |
| 9.30 | OCHEM | 0 » -1 |
| 11.24 | IUPAC digitized pKa | -1 » -2 |
| 11.24 | AttenGpKa training set | -1 » -2 |
| 11.30 | IUPAC digitized pKa | -1 » -2 |
| 11.30 | Datawarrior | -1 » -2 |
| 11.30 | OCHEM | -1 » -2 |
| 11.30 | QSARToolbox | -1 » -2 |