Molecule ID: mol3104
SMILES: NCCNCCCO
InChI: InChI=1S/C5H14N2O/c6-2-4-7-3-1-5-8/h7-8H,1-6H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.78 | IUPAC digitized pKa | 2 » 1 |
| 6.78 | Datawarrior | 2 » 1 |
| 6.78 | OCHEM | 2 » 1 |
| 6.78 | AttenGpKa training set | 2 » 1 |
| 6.78 | QSARToolbox | 2 » 1 |
| 6.78 | QSARToolbox | 2 » 1 |
| 9.67 | IUPAC digitized pKa | 1 » 0 |
| 9.67 | Datawarrior | 1 » 0 |
| 9.67 | OCHEM | 1 » 0 |
| 9.67 | QSARToolbox | 1 » 0 |
| 9.67 | OCHEM | 1 » 0 |
| 9.76 | AttenGpKa training set | 1 » 0 |