Molecule ID: mol4663
SMILES: c1ccc2nccnc2c1
InChI: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -5.52 | AttenGpKa training set | 2 » 1 |
| 0.40 | OCHEM | 1 » 0 |
| 0.56 | QSARToolbox | 1 » 0 |
| 0.58 | AttenGpKa training set | 1 » 0 |
| 0.60 | Baltruschat ChEMBL | 1 » 0 |
| 0.64 | OCHEM | 1 » 0 |
| 0.64 | Datawarrior | 1 » 0 |
| 0.70 | IUPAC digitized pKa | 1 » 0 |
| 0.72 | OCHEM | 1 » 0 |
| 0.72 | OCHEM | 1 » 0 |
| 0.72 | QSARToolbox | 1 » 0 |