Molecule ID: mol1434
SMILES: Oc1cnc2ccccc2n1
InChI: InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.37 | Datawarrior | 1 » 0 |
| -1.37 | OCHEM | 1 » 0 |
| -1.37 | AttenGpKa training set | 1 » 0 |
| 9.08 | QSARToolbox | 0 » -1 |
| 9.08 | QSARToolbox | 0 » -1 |
| 9.08 | AttenGpKa training set | 0 » -1 |
| 9.10 | Datawarrior | 0 » -1 |
| 9.10 | OCHEM | 0 » -1 |
| 9.12 | QSARToolbox | 0 » -1 |
| 9.14 | IUPAC digitized pKa | 0 » -1 |
| 9.14 | Hunt | 0 » -1 |