Molecule ID: mol1430
SMILES: Oc1cccc2cncnc12
InChI: InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-9-5-10-8(6)7/h1-5,11H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.36 | QSARToolbox | 1 » 0 |
| 3.36 | IUPAC digitized pKa | 1 » 0 |
| 3.37 | QSARToolbox | 1 » 0 |
| 3.37 | IUPAC digitized pKa | 1 » 0 |
| 3.41 | Datawarrior | 1 » 0 |
| 3.41 | AttenGpKa training set | 1 » 0 |
| 3.41 | QSARToolbox | 1 » 0 |
| 3.41 | OCHEM | 1 » 0 |
| 8.54 | IUPAC digitized pKa | 0 » -1 |
| 8.65 | OCHEM | 0 » -1 |
| 8.65 | QSARToolbox | 0 » -1 |
| 8.65 | QSARToolbox | 0 » -1 |
| 8.65 | Datawarrior | 0 » -1 |
| 8.65 | AttenGpKa training set | 0 » -1 |
| 8.67 | IUPAC digitized pKa | 0 » -1 |
| 8.67 | Hunt | 0 » -1 |
| 8.67 | OCHEM | 0 » -1 |
| 8.67 | QSARToolbox | 0 » -1 |