Molecule ID: mol1915
SMILES: COc1cc(CN)ccc1O
InChI: InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.94 | OCHEM | 1 » 0 |
| 8.94 | IUPAC digitized pKa | 1 » 0 |
| 8.94 | IUPAC digitized pKa | 1 » 0 |
| 8.94 | Datawarrior | 1 » 0 |
| 8.94 | Hunt | 1 » 0 |
| 8.94 | OCHEM | 1 » 0 |
| 8.94 | AttenGpKa training set | 1 » 0 |
| 10.40 | OCHEM | 0 » -1 |
| 10.46 | IUPAC digitized pKa | 0 » -1 |
| 10.47 | Datawarrior | 0 » -1 |
| 10.47 | OCHEM | 0 » -1 |
| 10.50 | OCHEM | 0 » -1 |
| 10.52 | IUPAC digitized pKa | 0 » -1 |
| 10.52 | AttenGpKa training set | 0 » -1 |