Molecule ID: mol4588
SMILES: c1cnc2ncccc2c1
InChI: InChI=1S/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -3.10 | AttenGpKa training set | 2 » 1 |
| 3.36 | IUPAC digitized pKa | 1 » 0 |
| 3.39 | Baltruschat ChEMBL | 1 » 0 |
| 3.39 | AttenGpKa training set | 1 » 0 |