Molecule ID: mol14242
SMILES: COc1ccc(CCN)cc1
InChI: InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.79 | QSARToolbox | 1 » 0 |
| 9.79 | Datawarrior | 1 » 0 |
| 9.79 | OCHEM | 1 » 0 |
| 9.92 | AttenGpKa training set | 1 » 0 |