Molecule ID: mol5832
SMILES: NCCNCCNCCNCCN
InChI: InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.65 | QSARToolbox | 5 » 4 |
| 2.95 | OCHEM | 5 » 4 |
| 2.98 | IUPAC digitized pKa | 5 » 4 |
| 3.43 | AttenGpKa training set | 5 » 4 |
| 4.25 | QSARToolbox | 5 » 4 |
| 4.55 | OCHEM | 5 » 4 |
| 4.72 | IUPAC digitized pKa | 4 » 3 |
| 5.08 | AttenGpKa training set | 4 » 3 |
| 7.54 | QSARToolbox | 3 » 2 |
| 7.87 | QSARToolbox | 3 » 2 |
| 7.87 | QSARToolbox | 3 » 2 |
| 8.08 | IUPAC digitized pKa | 3 » 2 |
| 8.19 | AttenGpKa training set | 3 » 2 |
| 8.81 | QSARToolbox | 3 » 2 |
| 9.10 | IUPAC digitized pKa | 2 » 1 |
| 9.27 | AttenGpKa training set | 2 » 1 |
| 9.62 | OCHEM | 1 » 0 |
| 9.65 | QSARToolbox | 1 » 0 |
| 9.68 | IUPAC digitized pKa | 1 » 0 |
| 9.80 | QSARToolbox | 1 » 0 |
| 9.85 | AttenGpKa training set | 1 » 0 |
| 9.92 | QSARToolbox | 1 » 0 |