Molecule ID: mol3200
SMILES: NCC(N)CN
InChI: InChI=1S/C3H11N3/c4-1-3(6)2-5/h3H,1-2,4-6H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.71 | QSARToolbox | 3 » 2 |
| 3.72 | IUPAC digitized pKa | 3 » 2 |
| 3.72 | Datawarrior | 3 » 2 |
| 3.72 | AttenGpKa training set | 3 » 2 |
| 3.72 | QSARToolbox | 3 » 2 |
| 3.99 | OCHEM | 3 » 2 |
| 3.99 | QSARToolbox | 3 » 2 |
| 7.95 | QSARToolbox | 2 » 1 |
| 7.95 | IUPAC digitized pKa | 2 » 1 |
| 7.95 | Datawarrior | 2 » 1 |
| 7.95 | AttenGpKa training set | 2 » 1 |
| 8.80 | QSARToolbox | 2 » 1 |
| 9.30 | OCHEM | 2 » 1 |
| 9.59 | IUPAC digitized pKa | 1 » 0 |
| 9.59 | Datawarrior | 2 » 1 |
| 9.59 | AttenGpKa training set | 2 » 1 |
| 9.59 | QSARToolbox | 2 » 1 |
| 9.59 | OCHEM | 2 » 1 |
| 9.63 | QSARToolbox | 1 » 0 |