Molecule ID: mol3134
SMILES: CCN(CC)CC#N
InChI: InChI=1S/C6H12N2/c1-3-8(4-2)6-5-7/h3-4,6H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.18 | OCHEM | 1 » 0 |
| 4.18 | Datawarrior | 1 » 0 |
| 4.50 | IUPAC digitized pKa | 1 » 0 |
| 4.50 | QSARToolbox | 1 » 0 |
| 4.50 | AttenGpKa training set | 1 » 0 |
| 4.53 | OCHEM | 1 » 0 |
| 4.55 | IUPAC digitized pKa | 1 » 0 |
| 4.55 | QSARToolbox | 1 » 0 |