Molecule ID: mol3156
SMILES: NCCCNCCCN
InChI: InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.62 | IUPAC digitized pKa | 3 » 2 |
| 7.72 | IUPAC digitized pKa | 3 » 2 |
| 7.87 | AttenGpKa training set | 3 » 2 |
| 7.90 | OCHEM | 3 » 2 |
| 8.02 | QSARToolbox | 3 » 2 |
| 8.08 | Datawarrior | 3 » 2 |
| 8.98 | IUPAC digitized pKa | 3 » 2 |
| 8.98 | IUPAC digitized pKa | 3 » 2 |
| 9.19 | IUPAC digitized pKa | 3 » 2 |
| 9.57 | IUPAC digitized pKa | 3 » 2 |
| 9.63 | AttenGpKa training set | 3 » 2 |
| 9.72 | Datawarrior | 3 » 2 |
| 10.10 | OCHEM | 2 » 1 |
| 10.12 | IUPAC digitized pKa | 2 » 1 |
| 10.65 | IUPAC digitized pKa | 1 » 0 |
| 10.68 | AttenGpKa training set | 1 » 0 |
| 10.72 | Datawarrior | 1 » 0 |
| 10.72 | OCHEM | 1 » 0 |
| 11.70 | IUPAC digitized pKa | 1 » 0 |