Molecule ID: mol4601
SMILES: Nc1ncnc2ccccc12
InChI: InChI=1S/C8H7N3/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H,(H2,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.70 | QSARToolbox | 1 » 0 |
| 5.70 | IUPAC digitized pKa | 1 » 0 |
| 5.73 | QSARToolbox | 1 » 0 |
| 5.79 | Datawarrior | 1 » 0 |
| 5.79 | OCHEM | 1 » 0 |
| 5.79 | AttenGpKa training set | 1 » 0 |
| 5.84 | IUPAC digitized pKa | 1 » 0 |
| 5.84 | QSARToolbox | 1 » 0 |
| 5.85 | QSARToolbox | 1 » 0 |