Molecule ID: mol3133
SMILES: CC(C)NCCC#N
InChI: InChI=1S/C6H12N2/c1-6(2)8-5-3-4-7/h6,8H,3,5H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.00 | IUPAC digitized pKa | 1 » 0 |
| 8.00 | Datawarrior | 1 » 0 |
| 8.00 | OCHEM | 1 » 0 |
| 8.00 | OCHEM | 1 » 0 |
| 8.00 | QSARToolbox | 1 » 0 |
| 8.00 | QSARToolbox | 1 » 0 |
| 8.00 | AttenGpKa training set | 1 » 0 |