Molecule ID: mol3958
SMILES: C1CNCCN1
InChI: InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.97 | QSARToolbox | 2 » 1 |
| 4.22 | QSARToolbox | 2 » 1 |
| 4.90 | IUPAC digitized pKa | 2 » 1 |
| 4.98 | IUPAC digitized pKa | 2 » 1 |
| 5.07 | IUPAC digitized pKa | 2 » 1 |
| 5.15 | IUPAC digitized pKa | 2 » 1 |
| 5.25 | IUPAC digitized pKa | 2 » 1 |
| 5.33 | IUPAC digitized pKa | 2 » 1 |
| 5.33 | OCHEM | 2 » 1 |
| 5.33 | OCHEM | 2 » 1 |
| 5.37 | IUPAC digitized pKa | 2 » 1 |
| 5.42 | IUPAC digitized pKa | 2 » 1 |
| 5.52 | IUPAC digitized pKa | 2 » 1 |
| 5.54 | IUPAC digitized pKa | 2 » 1 |
| 5.55 | IUPAC digitized pKa | 2 » 1 |
| 5.55 | QSARToolbox | 2 » 1 |
| 5.56 | AttenGpKa training set | 2 » 1 |
| 5.56 | QSARToolbox | 2 » 1 |
| 5.56 | IUPAC digitized pKa | 2 » 1 |
| 5.57 | IUPAC digitized pKa | 2 » 1 |
| 5.60 | IUPAC digitized pKa | 2 » 1 |
| 5.61 | IUPAC digitized pKa | 2 » 1 |
| 5.63 | IUPAC digitized pKa | 2 » 1 |
| 5.68 | QSARToolbox | 2 » 1 |
| 5.68 | QSARToolbox | 2 » 1 |
| 5.68 | IUPAC digitized pKa | 2 » 1 |
| 5.71 | IUPAC digitized pKa | 2 » 1 |
| 5.76 | IUPAC digitized pKa | 2 » 1 |
| 5.81 | QSARToolbox | 2 » 1 |
| 5.81 | QSARToolbox | 2 » 1 |
| 5.81 | QSARToolbox | 2 » 1 |
| 5.81 | QSARToolbox | 2 » 1 |
| 5.81 | QSARToolbox | 2 » 1 |
| 5.81 | QSARToolbox | 2 » 1 |
| 5.81 | Datawarrior | 2 » 1 |
| 5.82 | IUPAC digitized pKa | 2 » 1 |
| 5.85 | IUPAC digitized pKa | 2 » 1 |
| 5.86 | OCHEM | 2 » 1 |
| 6.18 | QSARToolbox | 2 » 1 |
| 8.34 | QSARToolbox | 1 » 0 |
| 8.49 | QSARToolbox | 1 » 0 |
| 9.14 | IUPAC digitized pKa | 1 » 0 |
| 9.25 | IUPAC digitized pKa | 1 » 0 |
| 9.37 | IUPAC digitized pKa | 1 » 0 |
| 9.48 | IUPAC digitized pKa | 1 » 0 |
| 9.49 | IUPAC digitized pKa | 1 » 0 |
| 9.50 | OCHEM | 1 » 0 |
| 9.61 | IUPAC digitized pKa | 1 » 0 |
| 9.68 | IUPAC digitized pKa | 1 » 0 |
| 9.71 | QSARToolbox | 1 » 0 |
| 9.72 | IUPAC digitized pKa | 1 » 0 |
| 9.73 | IUPAC digitized pKa | 1 » 0 |
| 9.73 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 9.73 | OCHEM | 1 » 0 |
| 9.73 | OCHEM | 1 » 0 |
| 9.78 | OCHEM | 1 » 0 |
| 9.78 | OCHEM | 1 » 0 |
| 9.80 | Baltruschat ChEMBL | 1 » 0 |
| 9.81 | IUPAC digitized pKa | 1 » 0 |
| 9.81 | IUPAC digitized pKa | 1 » 0 |
| 9.81 | QSARToolbox | 1 » 0 |
| 9.81 | QSARToolbox | 1 » 0 |
| 9.82 | QSARToolbox | 1 » 0 |
| 9.82 | QSARToolbox | 1 » 0 |
| 9.82 | IUPAC digitized pKa | 1 » 0 |
| 9.82 | AttenGpKa training set | 1 » 0 |
| 9.83 | QSARToolbox | 1 » 0 |
| 9.83 | IUPAC digitized pKa | 1 » 0 |
| 9.86 | IUPAC digitized pKa | 1 » 0 |
| 9.89 | IUPAC digitized pKa | 1 » 0 |
| 9.90 | QSARToolbox | 1 » 0 |
| 9.93 | Datawarrior | 1 » 0 |
| 9.93 | OCHEM | 1 » 0 |
| 9.94 | QSARToolbox | 1 » 0 |
| 9.94 | QSARToolbox | 1 » 0 |
| 9.94 | QSARToolbox | 1 » 0 |
| 9.94 | QSARToolbox | 1 » 0 |
| 9.94 | QSARToolbox | 1 » 0 |
| 9.94 | QSARToolbox | 1 » 0 |
| 9.94 | QSARToolbox | 1 » 0 |
| 10.00 | IUPAC digitized pKa | 1 » 0 |
| 10.05 | IUPAC digitized pKa | 1 » 0 |
| 10.12 | IUPAC digitized pKa | 1 » 0 |
| 10.13 | IUPAC digitized pKa | 1 » 0 |
| 10.20 | QSARToolbox | 1 » 0 |
| 10.26 | IUPAC digitized pKa | 1 » 0 |
| 10.41 | IUPAC digitized pKa | 1 » 0 |