Molecule ID: mol13432
SMILES: C=CCc1ccc2cccnc2c1O
InChI: InChI=1S/C12H11NO/c1-2-4-10-7-6-9-5-3-8-13-11(9)12(10)14/h2-3,5-8,14H,1,4H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.52 | QSARToolbox | 1 » 0 |
| 4.52 | Datawarrior | 1 » 0 |
| 4.52 | OCHEM | 1 » 0 |
| 4.62 | AttenGpKa training set | 1 » 0 |
| 9.97 | AttenGpKa training set | 0 » -1 |
| 10.07 | Datawarrior | 0 » -1 |
| 10.07 | OCHEM | 0 » -1 |