Molecule ID: mol4975
SMILES: Nc1cccc2cc3ccccc3nc12
InChI: InChI=1S/C13H10N2/c14-11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h1-8H,14H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.50 | AttenGpKa training set | 2 » 1 |
| 4.36 | IUPAC digitized pKa | 1 » 0 |
| 4.36 | OCHEM | 1 » 0 |
| 4.36 | QSARToolbox | 1 » 0 |
| 4.40 | Datawarrior | 1 » 0 |
| 4.40 | AttenGpKa training set | 1 » 0 |
| 4.40 | QSARToolbox | 1 » 0 |
| 4.40 | OCHEM | 1 » 0 |