Molecule ID: mol4326
SMILES: Nc1cccc2ccncc12
InChI: InChI=1S/C9H8N2/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-6H,10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.18 | AttenGpKa training set | 2 » 1 |
| 6.04 | IUPAC digitized pKa | 1 » 0 |
| 6.04 | OCHEM | 1 » 0 |
| 6.06 | OCHEM | 1 » 0 |
| 6.06 | QSARToolbox | 1 » 0 |
| 6.06 | Datawarrior | 1 » 0 |
| 6.06 | AttenGpKa training set | 1 » 0 |
| 6.40 | QSARToolbox | 1 » 0 |