Molecule ID: mol1427
SMILES: Oc1ncnc2ccccc12
InChI: InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.06 | IUPAC digitized pKa | 1 » 0 |
| 2.11 | AttenGpKa training set | 1 » 0 |
| 2.12 | QSARToolbox | 1 » 0 |
| 2.12 | OCHEM | 1 » 0 |
| 2.12 | Datawarrior | 1 » 0 |
| 2.12 | AttenGpKa training set | 1 » 0 |
| 2.60 | QSARToolbox | 1 » 0 |
| 9.81 | Datawarrior | 0 » -1 |
| 9.81 | AttenGpKa training set | 0 » -1 |
| 9.81 | OCHEM | 0 » -1 |
| 9.81 | QSARToolbox | 0 » -1 |
| 9.81 | QSARToolbox | 0 » -1 |
| 9.84 | AttenGpKa training set | 0 » -1 |
| 9.87 | QSARToolbox | 0 » -1 |
| 9.87 | IUPAC digitized pKa | 0 » -1 |
| 9.87 | Hunt | 0 » -1 |
| 9.87 | OCHEM | 0 » -1 |