Molecule ID: mol3088
SMILES: NCCOCCN
InChI: InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.78 | AttenGpKa training set | 2 » 1 |
| 8.28 | IUPAC digitized pKa | 2 » 1 |
| 8.62 | QSARToolbox | 2 » 1 |
| 8.62 | IUPAC digitized pKa | 2 » 1 |
| 8.90 | OCHEM | 2 » 1 |
| 8.94 | QSARToolbox | 2 » 1 |
| 8.94 | IUPAC digitized pKa | 2 » 1 |
| 9.26 | IUPAC digitized pKa | 2 » 1 |
| 9.30 | OCHEM | 2 » 1 |
| 9.33 | IUPAC digitized pKa | 2 » 1 |
| 9.59 | IUPAC digitized pKa | 2 » 1 |
| 9.59 | QSARToolbox | 2 » 1 |
| 9.73 | AttenGpKa training set | 1 » 0 |
| 9.88 | IUPAC digitized pKa | 1 » 0 |
| 9.88 | QSARToolbox | 1 » 0 |
| 10.20 | IUPAC digitized pKa | 1 » 0 |