Molecule ID: mol1827
SMILES: COc1cccc(CN)c1O
InChI: InChI=1S/C8H11NO2/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,10H,5,9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.70 | OCHEM | 1 » 0 |
| 8.70 | QSARToolbox | 1 » 0 |
| 8.70 | QSARToolbox | 1 » 0 |
| 8.70 | IUPAC digitized pKa | 1 » 0 |
| 8.70 | Datawarrior | 1 » 0 |
| 8.70 | OCHEM | 1 » 0 |
| 8.70 | OCHEM | 1 » 0 |
| 8.70 | AttenGpKa training set | 1 » 0 |
| 10.50 | OCHEM | 0 » -1 |
| 10.50 | OCHEM | 0 » -1 |
| 10.52 | Hunt | 0 » -1 |
| 11.06 | IUPAC digitized pKa | 0 » -1 |
| 11.06 | Datawarrior | 0 » -1 |
| 11.06 | OCHEM | 0 » -1 |
| 11.06 | OCHEM | 0 » -1 |
| 11.06 | OCHEM | 0 » -1 |
| 11.06 | AttenGpKa training set | 0 » -1 |
| 11.60 | QSARToolbox | 0 » -1 |