Molecule ID: mol28006
SMILES: CN(C)C(=N)CCN
InChI: InChI=1S/C5H13N3/c1-8(2)5(7)3-4-6/h7H,3-4,6H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.48 | AttenGpKa training set | 2 » 1 |
| 7.48 | QSARToolbox | 2 » 1 |
| 12.00 | AttenGpKa training set | 1 » 0 |