Molecule ID: mol3310
SMILES: CC(=O)Nc1ccccc1
InChI: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.17 | AttenGpKa training set | 1 » 0 |
| 0.50 | IUPAC digitized pKa | 1 » 0 |
| 0.50 | QSARToolbox | 1 » 0 |
| 1.32 | IUPAC digitized pKa | 1 » 0 |
| 13.80 | AttenGpKa training set | 0 » -1 |