Molecule ID: mol3095
SMILES: CCN(CC)CCN
InChI: InChI=1S/C6H16N2/c1-3-8(4-2)6-5-7/h3-7H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.51 | IUPAC digitized pKa | 2 » 1 |
| 6.76 | Datawarrior | 2 » 1 |
| 7.07 | IUPAC digitized pKa | 2 » 1 |
| 7.07 | AttenGpKa training set | 2 » 1 |
| 7.40 | OCHEM | 2 » 1 |
| 9.93 | IUPAC digitized pKa | 1 » 0 |
| 9.93 | Datawarrior | 1 » 0 |
| 9.93 | OCHEM | 1 » 0 |
| 9.98 | OCHEM | 1 » 0 |
| 10.02 | IUPAC digitized pKa | 1 » 0 |
| 10.02 | AttenGpKa training set | 1 » 0 |
| 10.46 | OCHEM | 1 » 0 |
| 10.46 | OCHEM | 1 » 0 |