Molecule ID: mol3089
SMILES: NCCNCCN
InChI: InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.46 | IUPAC digitized pKa | 3 » 2 |
| 3.46 | QSARToolbox | 3 » 2 |
| 3.58 | IUPAC digitized pKa | 3 » 2 |
| 3.70 | IUPAC digitized pKa | 3 » 2 |
| 3.92 | AttenGpKa training set | 3 » 2 |
| 3.98 | IUPAC digitized pKa | 3 » 2 |
| 4.01 | IUPAC digitized pKa | 3 » 2 |
| 4.34 | IUPAC digitized pKa | 3 » 2 |
| 4.34 | IUPAC digitized pKa | 3 » 2 |
| 4.34 | QSARToolbox | 3 » 2 |
| 4.59 | QSARToolbox | 3 » 2 |
| 4.60 | OCHEM | 3 » 2 |
| 4.67 | Datawarrior | 3 » 2 |
| 4.78 | QSARToolbox | 3 » 2 |
| 8.29 | QSARToolbox | 2 » 1 |
| 8.29 | IUPAC digitized pKa | 2 » 1 |
| 8.59 | IUPAC digitized pKa | 2 » 1 |
| 8.75 | IUPAC digitized pKa | 2 » 1 |
| 8.88 | IUPAC digitized pKa | 2 » 1 |
| 8.90 | IUPAC digitized pKa | 2 » 1 |
| 8.92 | AttenGpKa training set | 2 » 1 |
| 8.94 | QSARToolbox | 2 » 1 |
| 9.00 | IUPAC digitized pKa | 2 » 1 |
| 9.13 | IUPAC digitized pKa | 2 » 1 |
| 9.13 | IUPAC digitized pKa | 2 » 1 |
| 9.13 | QSARToolbox | 2 » 1 |
| 9.15 | IUPAC digitized pKa | 2 » 1 |
| 9.15 | IUPAC digitized pKa | 2 » 1 |
| 9.15 | Datawarrior | 2 » 1 |
| 9.20 | IUPAC digitized pKa | 2 » 1 |
| 9.23 | QSARToolbox | 2 » 1 |
| 9.25 | IUPAC digitized pKa | 2 » 1 |
| 9.25 | IUPAC digitized pKa | 2 » 1 |
| 9.30 | IUPAC digitized pKa | 2 » 1 |
| 9.40 | QSARToolbox | 2 » 1 |
| 9.40 | IUPAC digitized pKa | 2 » 1 |
| 9.65 | IUPAC digitized pKa | 1 » 0 |
| 9.66 | IUPAC digitized pKa | 1 » 0 |
| 9.68 | QSARToolbox | 1 » 0 |
| 9.70 | OCHEM | 1 » 0 |
| 9.72 | AttenGpKa training set | 1 » 0 |
| 9.80 | IUPAC digitized pKa | 1 » 0 |
| 9.89 | Datawarrior | 1 » 0 |
| 9.89 | OCHEM | 1 » 0 |
| 9.90 | IUPAC digitized pKa | 1 » 0 |
| 9.94 | QSARToolbox | 1 » 0 |
| 9.94 | QSARToolbox | 1 » 0 |
| 9.94 | IUPAC digitized pKa | 1 » 0 |
| 9.94 | IUPAC digitized pKa | 1 » 0 |
| 9.94 | IUPAC digitized pKa | 1 » 0 |
| 9.95 | IUPAC digitized pKa | 1 » 0 |
| 10.00 | IUPAC digitized pKa | 1 » 0 |
| 10.10 | IUPAC digitized pKa | 1 » 0 |
| 10.10 | IUPAC digitized pKa | 1 » 0 |
| 10.15 | IUPAC digitized pKa | 1 » 0 |
| 10.22 | IUPAC digitized pKa | 1 » 0 |