Molecule ID: mol3116
SMILES: CCN(CCC#N)CCC#N
InChI: InChI=1S/C8H13N3/c1-2-11(7-3-5-9)8-4-6-10/h2-4,7-8H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.55 | IUPAC digitized pKa | 1 » 0 |
| 4.55 | Datawarrior | 1 » 0 |
| 4.55 | OCHEM | 1 » 0 |
| 4.55 | AttenGpKa training set | 1 » 0 |
| 4.55 | QSARToolbox | 1 » 0 |
| 4.55 | OCHEM | 1 » 0 |