Molecule ID: mol28002
SMILES: CNCCC(=N)N
InChI: InChI=1S/C4H11N3/c1-7-3-2-4(5)6/h7H,2-3H2,1H3,(H3,5,6)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.73 | AttenGpKa training set | 2 » 1 |
| 7.73 | QSARToolbox | 2 » 1 |
| 11.40 | AttenGpKa training set | 1 » 0 |