Molecule ID: mol6505
SMILES: Cc1cccc(CO)n1
InChI: InChI=1S/C7H9NO/c1-6-3-2-4-7(5-9)8-6/h2-4,9H,5H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.20 | OCHEM | 1 » 0 |
| 5.20 | QSARToolbox | 1 » 0 |
| 5.20 | Datawarrior | 1 » 0 |
| 5.43 | QSARToolbox | 1 » 0 |
| 5.43 | IUPAC digitized pKa | 1 » 0 |
| 5.43 | OCHEM | 1 » 0 |
| 5.43 | AttenGpKa training set | 1 » 0 |
| 17.53 | AttenGpKa training set | 0 » -1 |