Molecule ID: mol4322
SMILES: Nc1cncc2ccccc12
InChI: InChI=1S/C9H8N2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H,10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -2.29 | AttenGpKa training set | 2 » 1 |
| 6.26 | AttenGpKa training set | 1 » 0 |
| 6.26 | IUPAC digitized pKa | 1 » 0 |
| 6.26 | OCHEM | 1 » 0 |
| 6.26 | QSARToolbox | 1 » 0 |
| 6.28 | Datawarrior | 1 » 0 |
| 6.28 | OCHEM | 1 » 0 |
| 6.28 | QSARToolbox | 1 » 0 |