Molecule ID: mol2375
SMILES: NCCCC(Cl)(Cl)Cl
InChI: InChI=1S/C4H8Cl3N/c5-4(6,7)2-1-3-8/h1-3,8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.81 | AttenGpKa training set | 1 » 0 |
| 9.93 | IUPAC digitized pKa | 1 » 0 |
| 9.93 | OCHEM | 1 » 0 |
| 9.93 | Hunt | 1 » 0 |
| 9.93 | OCHEM | 1 » 0 |
| 9.93 | QSARToolbox | 1 » 0 |