Molecule ID: mol5097
SMILES: CCc1ccnc2c1ccc1cccnc12
InChI: InChI=1S/C14H12N2/c1-2-10-7-9-16-14-12(10)6-5-11-4-3-8-15-13(11)14/h3-9H,2H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.42 | IUPAC digitized pKa | 1 » 0 |
| 5.44 | Datawarrior | 1 » 0 |
| 5.44 | AttenGpKa training set | 1 » 0 |
| 5.44 | QSARToolbox | 1 » 0 |
| 5.44 | OCHEM | 1 » 0 |