Molecule ID: mol4585
SMILES: c1cnc2ccncc2c1
InChI: InChI=1S/C8H6N2/c1-2-7-6-9-5-3-8(7)10-4-1/h1-6H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.18 | AttenGpKa training set | 2 » 1 |
| 3.76 | QSARToolbox | 1 » 0 |
| 3.76 | IUPAC digitized pKa | 1 » 0 |
| 3.76 | OCHEM | 1 » 0 |
| 3.78 | AttenGpKa training set | 1 » 0 |