Molecule ID: mol5902
SMILES: CCC(N)CN
InChI: InChI=1S/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.39 | AttenGpKa training set | 2 » 1 |
| 6.40 | IUPAC digitized pKa | 2 » 1 |
| 6.40 | QSARToolbox | 2 » 1 |
| 9.38 | AttenGpKa training set | 1 » 0 |
| 9.39 | QSARToolbox | 1 » 0 |
| 9.39 | IUPAC digitized pKa | 1 » 0 |
| 9.39 | OCHEM | 1 » 0 |