Molecule ID: mol4324
SMILES: Nc1ccc2cnccc2c1
InChI: InChI=1S/C9H8N2/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-6H,10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.59 | AttenGpKa training set | 2 » 1 |
| 7.16 | QSARToolbox | 1 » 0 |
| 7.16 | IUPAC digitized pKa | 1 » 0 |
| 7.16 | OCHEM | 1 » 0 |
| 7.17 | Datawarrior | 1 » 0 |
| 7.17 | AttenGpKa training set | 1 » 0 |
| 7.17 | QSARToolbox | 1 » 0 |
| 7.17 | OCHEM | 1 » 0 |