Molecule ID: mol4351
SMILES: Nc1ccc2cccnc2c1
InChI: InChI=1S/C9H8N2/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H,10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.03 | AttenGpKa training set | 2 » 1 |
| 6.61 | IUPAC digitized pKa | 1 » 0 |
| 6.61 | OCHEM | 1 » 0 |
| 6.61 | QSARToolbox | 1 » 0 |
| 6.65 | Datawarrior | 1 » 0 |
| 6.65 | AttenGpKa training set | 1 » 0 |
| 6.65 | QSARToolbox | 1 » 0 |
| 6.65 | OCHEM | 1 » 0 |