Molecule ID: mol4587
SMILES: c1cnc2cnccc2c1
InChI: InChI=1S/C8H6N2/c1-2-7-3-5-9-6-8(7)10-4-1/h1-6H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.12 | AttenGpKa training set | 2 » 1 |
| 3.61 | QSARToolbox | 1 » 0 |
| 3.61 | IUPAC digitized pKa | 1 » 0 |
| 3.61 | OCHEM | 1 » 0 |
| 3.63 | AttenGpKa training set | 1 » 0 |