Molecule ID: mol881
SMILES: NCCC(Cl)(Cl)Cl
InChI: InChI=1S/C3H6Cl3N/c4-3(5,6)1-2-7/h1-2,7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.50 | AttenGpKa training set | 1 » 0 |
| 9.65 | QSARToolbox | 1 » 0 |
| 9.65 | IUPAC digitized pKa | 1 » 0 |
| 9.65 | OCHEM | 1 » 0 |
| 9.65 | Hunt | 1 » 0 |
| 9.65 | OCHEM | 1 » 0 |