Molecule ID: mol4323
SMILES: Nc1cccc2cnccc12
InChI: InChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.07 | AttenGpKa training set | 2 » 1 |
| 5.57 | IUPAC digitized pKa | 1 » 0 |
| 5.57 | OCHEM | 1 » 0 |
| 5.57 | QSARToolbox | 1 » 0 |
| 5.59 | Datawarrior | 1 » 0 |
| 5.59 | AttenGpKa training set | 1 » 0 |
| 5.59 | QSARToolbox | 1 » 0 |
| 5.59 | OCHEM | 1 » 0 |