Molecule ID: mol4634
SMILES: COc1ncnc2ccccc12
InChI: InChI=1S/C9H8N2O/c1-12-9-7-4-2-3-5-8(7)10-6-11-9/h2-6H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.07 | IUPAC digitized pKa | 1 » 0 |
| 3.07 | OCHEM | 1 » 0 |
| 3.13 | Datawarrior | 1 » 0 |
| 3.13 | AttenGpKa training set | 1 » 0 |
| 3.13 | OCHEM | 1 » 0 |
| 3.13 | QSARToolbox | 1 » 0 |
| 3.70 | QSARToolbox | 1 » 0 |