Molecule ID: mol4554
SMILES: Nc1cc2ccccc2nn1
InChI: InChI=1S/C8H7N3/c9-8-5-6-3-1-2-4-7(6)10-11-8/h1-5H,(H2,9,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.61 | IUPAC digitized pKa | 1 » 0 |
| 3.63 | QSARToolbox | 1 » 0 |
| 3.66 | Datawarrior | 1 » 0 |
| 3.66 | OCHEM | 1 » 0 |
| 3.69 | IUPAC digitized pKa | 1 » 0 |
| 3.70 | IUPAC digitized pKa | 1 » 0 |
| 3.70 | AttenGpKa training set | 1 » 0 |
| 3.70 | QSARToolbox | 1 » 0 |