Molecule ID: mol3448
SMILES: CC(Cc1ccccc1)NCCC#N
InChI: InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.23 | IUPAC digitized pKa | 1 » 0 |
| 7.23 | Datawarrior | 1 » 0 |
| 7.23 | OCHEM | 1 » 0 |
| 7.23 | OCHEM | 1 » 0 |
| 7.23 | AttenGpKa training set | 1 » 0 |
| 7.23 | QSARToolbox | 1 » 0 |
| 7.23 | QSARToolbox | 1 » 0 |