Molecule ID: mol3922
SMILES: c1ccc(-c2c[nH]cn2)nc1
InChI: InChI=1S/C8H7N3/c1-2-4-10-7(3-1)8-5-9-6-11-8/h1-6H,(H,9,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.33 | IUPAC digitized pKa | 2 » 1 |
| 1.33 | AttenGpKa training set | 2 » 1 |
| 5.42 | IUPAC digitized pKa | 1 » 0 |
| 5.42 | QSARToolbox | 1 » 0 |
| 5.49 | AttenGpKa training set | 1 » 0 |
| 5.49 | IUPAC digitized pKa | 1 » 0 |