Molecule ID: mol5096
SMILES: CCc1cnc2c(ccc3cccnc32)c1
InChI: InChI=1S/C14H12N2/c1-2-10-8-12-6-5-11-4-3-7-15-13(11)14(12)16-9-10/h3-9H,2H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.96 | IUPAC digitized pKa | 1 » 0 |
| 4.98 | Datawarrior | 1 » 0 |
| 4.98 | OCHEM | 1 » 0 |
| 4.98 | AttenGpKa training set | 1 » 0 |
| 4.98 | QSARToolbox | 1 » 0 |