Molecule ID: mol2158
SMILES: Oc1ccc2cncnc2c1
InChI: InChI=1S/C8H6N2O/c11-7-2-1-6-4-9-5-10-8(6)3-7/h1-5,11H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.20 | IUPAC digitized pKa | 1 » 0 |
| 3.20 | OCHEM | 1 » 0 |
| 3.20 | QSARToolbox | 1 » 0 |
| 3.22 | AttenGpKa training set | 1 » 0 |
| 7.37 | AttenGpKa training set | 0 » -1 |
| 7.39 | QSARToolbox | 0 » -1 |
| 7.39 | IUPAC digitized pKa | 0 » -1 |
| 7.39 | Hunt | 0 » -1 |
| 7.39 | OCHEM | 0 » -1 |