Molecule ID: mol13980
SMILES: c1ccc(-c2nn[nH]n2)cc1
InChI: InChI=1S/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -2.32 | AttenGpKa training set | 1 » 0 |
| 4.03 | Datawarrior | 0 » -1 |
| 4.03 | QSARToolbox | 0 » -1 |
| 4.28 | OCHEM | 0 » -1 |
| 4.53 | Datawarrior | 0 » -1 |
| 4.53 | Baltruschat ChEMBL | 0 » -1 |
| 4.53 | QSARToolbox | 0 » -1 |
| 4.83 | AttenGpKa training set | 0 » -1 |