Molecule ID: mol4325
SMILES: Nc1ccc2ccncc2c1
InChI: InChI=1S/C9H8N2/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-6H,10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.13 | AttenGpKa training set | 2 » 1 |
| 6.19 | IUPAC digitized pKa | 1 » 0 |
| 6.19 | OCHEM | 1 » 0 |
| 6.19 | QSARToolbox | 1 » 0 |
| 6.20 | OCHEM | 1 » 0 |
| 6.20 | QSARToolbox | 1 » 0 |
| 6.20 | Datawarrior | 1 » 0 |
| 6.20 | AttenGpKa training set | 1 » 0 |