Molecule ID: mol2561
SMILES: COc1cccc(CN)c1
InChI: InChI=1S/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.15 | QSARToolbox | 1 » 0 |
| 9.15 | IUPAC digitized pKa | 1 » 0 |
| 9.15 | Hunt | 1 » 0 |
| 9.15 | OCHEM | 1 » 0 |
| 9.19 | AttenGpKa training set | 1 » 0 |
| 9.29 | IUPAC digitized pKa | 1 » 0 |