Molecule ID: mol875
SMILES: NCCCBr
InChI: InChI=1S/C3H8BrN/c4-2-1-3-5/h1-3,5H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.90 | AttenGpKa training set | 1 » 0 |
| 8.93 | IUPAC digitized pKa | 1 » 0 |
| 8.93 | Datawarrior | 1 » 0 |
| 8.93 | OCHEM | 1 » 0 |
| 8.93 | Hunt | 1 » 0 |
| 8.93 | OCHEM | 1 » 0 |
| 8.93 | OCHEM | 1 » 0 |
| 8.93 | QSARToolbox | 1 » 0 |