Molecule ID: mol3166
SMILES: CN(C)CCCN(C)C
InChI: InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.65 | QSARToolbox | 2 » 1 |
| 7.70 | QSARToolbox | 2 » 1 |
| 7.70 | IUPAC digitized pKa | 2 » 1 |
| 7.73 | Datawarrior | 2 » 1 |
| 8.00 | OCHEM | 2 » 1 |
| 8.09 | QSARToolbox | 2 » 1 |
| 9.50 | OCHEM | 1 » 0 |
| 9.80 | IUPAC digitized pKa | 1 » 0 |
| 9.80 | Datawarrior | 1 » 0 |
| 9.80 | QSARToolbox | 1 » 0 |
| 9.80 | OCHEM | 1 » 0 |
| 9.82 | QSARToolbox | 1 » 0 |
| 10.60 | AttenGpKa training set | 1 » 0 |