Molecule ID: mol4539
SMILES: CCCn1cnc2ccccc21
InChI: InChI=1S/C10H12N2/c1-2-7-12-8-11-9-5-3-4-6-10(9)12/h3-6,8H,2,7H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.44 | IUPAC digitized pKa | 1 » 0 |
| 5.44 | OCHEM | 1 » 0 |
| 5.44 | OCHEM | 1 » 0 |
| 5.46 | Datawarrior | 1 » 0 |
| 5.46 | OCHEM | 1 » 0 |
| 5.46 | AttenGpKa training set | 1 » 0 |
| 5.46 | QSARToolbox | 1 » 0 |