Molecule ID: mol3111
SMILES: NCCNCCNCCN
InChI: InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.28 | AttenGpKa training set | 4 » 3 |
| 3.32 | QSARToolbox | 4 » 3 |
| 3.32 | IUPAC digitized pKa | 4 » 3 |
| 3.55 | IUPAC digitized pKa | 4 » 3 |
| 3.60 | OCHEM | 4 » 3 |
| 3.76 | QSARToolbox | 4 » 3 |
| 3.76 | IUPAC digitized pKa | 4 » 3 |
| 3.85 | IUPAC digitized pKa | 4 » 3 |
| 3.89 | IUPAC digitized pKa | 4 » 3 |
| 3.89 | QSARToolbox | 4 » 3 |
| 6.30 | OCHEM | 3 » 2 |
| 6.61 | AttenGpKa training set | 3 » 2 |
| 6.67 | IUPAC digitized pKa | 3 » 2 |
| 6.67 | QSARToolbox | 3 » 2 |
| 6.67 | QSARToolbox | 3 » 2 |
| 6.76 | IUPAC digitized pKa | 3 » 2 |
| 6.79 | QSARToolbox | 3 » 2 |
| 6.79 | QSARToolbox | 3 » 2 |
| 6.79 | IUPAC digitized pKa | 3 » 2 |
| 7.00 | IUPAC digitized pKa | 3 » 2 |
| 7.01 | IUPAC digitized pKa | 3 » 2 |
| 7.01 | QSARToolbox | 3 » 2 |
| 7.10 | QSARToolbox | 3 » 2 |
| 9.13 | AttenGpKa training set | 2 » 1 |
| 9.14 | IUPAC digitized pKa | 2 » 1 |
| 9.14 | QSARToolbox | 2 » 1 |
| 9.14 | QSARToolbox | 2 » 1 |
| 9.20 | QSARToolbox | 2 » 1 |
| 9.20 | QSARToolbox | 2 » 1 |
| 9.20 | IUPAC digitized pKa | 2 » 1 |
| 9.25 | IUPAC digitized pKa | 2 » 1 |
| 9.26 | IUPAC digitized pKa | 2 » 1 |
| 9.36 | QSARToolbox | 2 » 1 |
| 9.36 | QSARToolbox | 2 » 1 |
| 9.36 | IUPAC digitized pKa | 2 » 1 |
| 9.60 | OCHEM | 1 » 0 |
| 9.76 | IUPAC digitized pKa | 1 » 0 |
| 9.76 | QSARToolbox | 1 » 0 |
| 9.80 | IUPAC digitized pKa | 1 » 0 |
| 9.84 | AttenGpKa training set | 1 » 0 |
| 9.92 | IUPAC digitized pKa | 1 » 0 |
| 9.92 | IUPAC digitized pKa | 1 » 0 |
| 9.92 | QSARToolbox | 1 » 0 |
| 9.92 | QSARToolbox | 1 » 0 |
| 9.99 | QSARToolbox | 1 » 0 |
| 9.99 | IUPAC digitized pKa | 1 » 0 |