Molecule ID: mol1426
SMILES: Oc1ncc2ccccc2n1
InChI: InChI=1S/C8H6N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.30 | QSARToolbox | 1 » 0 |
| 1.30 | Datawarrior | 1 » 0 |
| 1.30 | OCHEM | 1 » 0 |
| 1.30 | AttenGpKa training set | 1 » 0 |
| 1.32 | AttenGpKa training set | 1 » 0 |
| 1.73 | QSARToolbox | 1 » 0 |
| 10.69 | QSARToolbox | 0 » -1 |
| 10.69 | Datawarrior | 0 » -1 |
| 10.69 | OCHEM | 0 » -1 |
| 10.69 | AttenGpKa training set | 0 » -1 |
| 10.69 | AttenGpKa training set | 0 » -1 |
| 10.73 | IUPAC digitized pKa | 0 » -1 |
| 10.73 | Hunt | 0 » -1 |