Molecule ID: mol14001
SMILES: Cn1cnc2cc(O)ccc21
InChI: InChI=1S/C8H8N2O/c1-10-5-9-7-4-6(11)2-3-8(7)10/h2-5,11H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.94 | AttenGpKa training set | 1 » 0 |
| 6.10 | OCHEM | 1 » 0 |
| 6.10 | QSARToolbox | 1 » 0 |
| 6.10 | Datawarrior | 1 » 0 |
| 9.85 | Datawarrior | 0 » -1 |
| 9.85 | QSARToolbox | 0 » -1 |
| 9.85 | OCHEM | 0 » -1 |