Molecule ID: mol4442
SMILES: COc1ccc2ccccc2n1
InChI: InChI=1S/C10H9NO/c1-12-10-7-6-8-4-2-3-5-9(8)11-10/h2-7H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.16 | IUPAC digitized pKa | 1 » 0 |
| 3.16 | OCHEM | 1 » 0 |
| 3.16 | QSARToolbox | 1 » 0 |
| 3.17 | Datawarrior | 1 » 0 |
| 3.17 | AttenGpKa training set | 1 » 0 |
| 3.17 | QSARToolbox | 1 » 0 |
| 3.17 | OCHEM | 1 » 0 |