Molecule ID: mol1421
SMILES: Oc1nccc2cccnc12
InChI: InChI=1S/C8H6N2O/c11-8-7-6(3-5-10-8)2-1-4-9-7/h1-5H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.53 | IUPAC digitized pKa | 1 » 0 |
| 2.64 | Datawarrior | 1 » 0 |
| 2.64 | AttenGpKa training set | 1 » 0 |
| 2.64 | OCHEM | 1 » 0 |
| 2.64 | QSARToolbox | 1 » 0 |
| 12.01 | Datawarrior | 0 » -1 |
| 12.01 | OCHEM | 0 » -1 |
| 12.01 | AttenGpKa training set | 0 » -1 |
| 12.04 | IUPAC digitized pKa | 0 » -1 |
| 12.04 | Hunt | 0 » -1 |