Molecule ID: mol4582
SMILES: Nc1ccc2cn[nH]c2c1
InChI: InChI=1S/C7H7N3/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,8H2,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.12 | QSARToolbox | 2 » 1 |
| 3.90 | AttenGpKa training set | 1 » 0 |
| 3.90 | QSARToolbox | 1 » 0 |
| 3.91 | Datawarrior | 1 » 0 |
| 3.92 | QSARToolbox | 1 » 0 |
| 3.99 | IUPAC digitized pKa | 1 » 0 |
| 3.99 | OCHEM | 1 » 0 |
| 4.36 | OCHEM | 1 » 0 |
| 4.80 | Datawarrior | 1 » 0 |
| 14.30 | Datawarrior | 0 » -1 |
| 14.30 | OCHEM | 0 » -1 |
| 14.30 | AttenGpKa training set | 0 » -1 |
| 14.30 | QSARToolbox | 0 » -1 |