Molecule ID: mol922
SMILES: NCCCCCBr
InChI: InChI=1S/C5H12BrN/c6-4-2-1-3-5-7/h1-5,7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.60 | AttenGpKa training set | 1 » 0 |
| 9.62 | QSARToolbox | 1 » 0 |
| 9.62 | IUPAC digitized pKa | 1 » 0 |
| 9.62 | OCHEM | 1 » 0 |
| 9.62 | Hunt | 1 » 0 |
| 9.62 | OCHEM | 1 » 0 |