Molecule ID: mol17064
SMILES: c1ccc(-c2cnn[nH]2)cc1
InChI: InChI=1S/C8H7N3/c1-2-4-7(5-3-1)8-6-9-11-10-8/h1-6H,(H,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.40 | Baltruschat ChEMBL | 1 » 0 |
| 0.40 | AttenGpKa training set | 1 » 0 |
| 6.25 | AttenGpKa training set | 0 » -1 |
| 8.62 | Baltruschat ChEMBL | 0 » -1 |