Molecule ID: mol1913
SMILES: Cc1cc(C#N)cc(C)c1O
InChI: InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.19 | IUPAC digitized pKa | 0 » -1 |
| 8.25 | AttenGpKa training set | 0 » -1 |
| 8.27 | Datawarrior | 0 » -1 |
| 8.27 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 8.27 | OCHEM | 0 » -1 |
| 8.27 | OCHEM | 0 » -1 |
| 8.27 | Hunt | 0 » -1 |
| 8.27 | OCHEM | 0 » -1 |
| 8.27 | OCHEM | 0 » -1 |
| 8.27 | QSARToolbox | 0 » -1 |
| 8.27 | QSARToolbox | 0 » -1 |
| 8.27 | QSARToolbox | 0 » -1 |
| 8.27 | OCHEM | 0 » -1 |