Molecule ID: mol597
SMILES: c1cnc2[nH]ccc2c1
InChI: InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.48 | Datawarrior | 1 » 0 |
| 4.48 | OCHEM | 1 » 0 |
| 4.48 | QSARToolbox | 1 » 0 |
| 4.50 | OCHEM | 1 » 0 |
| 4.50 | Hunt | 1 » 0 |
| 4.57 | IUPAC digitized pKa | 1 » 0 |
| 4.59 | AttenGpKa training set | 1 » 0 |
| 12.10 | Datawarrior | 0 » -1 |
| 12.10 | OCHEM | 0 » -1 |
| 12.10 | QSARToolbox | 0 » -1 |