Molecule ID: mol4974
SMILES: Nc1ccc2cc3ccccc3nc2c1
InChI: InChI=1S/C13H10N2/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11/h1-8H,14H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -1.40 | AttenGpKa training set | 2 » 1 |
| 8.00 | IUPAC digitized pKa | 1 » 0 |
| 8.00 | OCHEM | 1 » 0 |
| 8.00 | QSARToolbox | 1 » 0 |
| 8.04 | QSARToolbox | 1 » 0 |
| 8.04 | Datawarrior | 1 » 0 |
| 8.04 | OCHEM | 1 » 0 |
| 8.04 | AttenGpKa training set | 1 » 0 |