Molecule ID: mol4973
SMILES: Nc1ccc2nc3ccccc3cc2c1
InChI: InChI=1S/C13H10N2/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)15-13/h1-8H,14H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.10 | AttenGpKa training set | 2 » 1 |
| 5.84 | IUPAC digitized pKa | 1 » 0 |
| 5.84 | OCHEM | 1 » 0 |
| 5.84 | QSARToolbox | 1 » 0 |
| 5.88 | Datawarrior | 1 » 0 |
| 5.88 | AttenGpKa training set | 1 » 0 |
| 5.88 | OCHEM | 1 » 0 |
| 5.88 | QSARToolbox | 1 » 0 |