Molecule ID: mol6701
SMILES: c1ccc(-c2ncc[nH]2)nc1
InChI: InChI=1S/C8H7N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-6H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.70 | AttenGpKa training set | 2 » 1 |
| 0.60 | Datawarrior | 2 » 1 |
| 0.60 | QSARToolbox | 2 » 1 |
| 5.36 | Baltruschat ChEMBL | 1 » 0 |
| 5.36 | AttenGpKa training set | 1 » 0 |
| 5.46 | Datawarrior | 1 » 0 |
| 5.46 | OCHEM | 1 » 0 |
| 5.46 | QSARToolbox | 1 » 0 |
| 5.47 | IUPAC digitized pKa | 1 » 0 |