Molecule ID: mol28003
SMILES: CNC(=N)CCN
InChI: InChI=1S/C4H11N3/c1-7-4(6)2-3-5/h2-3,5H2,1H3,(H2,6,7)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.53 | AttenGpKa training set | 2 » 1 |
| 7.53 | QSARToolbox | 2 » 1 |
| 11.90 | AttenGpKa training set | 1 » 0 |