Molecule ID: mol3187
SMILES: NCC(O)CN
InChI: InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.38 | IUPAC digitized pKa | 2 » 1 |
| 7.38 | QSARToolbox | 2 » 1 |
| 7.68 | IUPAC digitized pKa | 2 » 1 |
| 7.69 | IUPAC digitized pKa | 2 » 1 |
| 7.93 | QSARToolbox | 2 » 1 |
| 7.93 | IUPAC digitized pKa | 2 » 1 |
| 7.94 | IUPAC digitized pKa | 2 » 1 |
| 7.94 | QSARToolbox | 2 » 1 |
| 7.94 | QSARToolbox | 2 » 1 |
| 8.00 | OCHEM | 2 » 1 |
| 8.02 | AttenGpKa training set | 2 » 1 |
| 8.12 | IUPAC digitized pKa | 2 » 1 |
| 8.19 | Datawarrior | 2 » 1 |
| 8.23 | QSARToolbox | 2 » 1 |
| 8.23 | IUPAC digitized pKa | 2 » 1 |
| 9.11 | IUPAC digitized pKa | 2 » 1 |
| 9.14 | IUPAC digitized pKa | 2 » 1 |
| 9.14 | IUPAC digitized pKa | 2 » 1 |
| 9.14 | QSARToolbox | 2 » 1 |
| 9.30 | OCHEM | 2 » 1 |
| 9.42 | IUPAC digitized pKa | 1 » 0 |
| 9.42 | QSARToolbox | 1 » 0 |
| 9.57 | QSARToolbox | 1 » 0 |
| 9.57 | QSARToolbox | 1 » 0 |
| 9.57 | IUPAC digitized pKa | 1 » 0 |
| 9.62 | AttenGpKa training set | 1 » 0 |
| 9.64 | Datawarrior | 1 » 0 |
| 9.64 | OCHEM | 1 » 0 |
| 9.68 | IUPAC digitized pKa | 1 » 0 |
| 9.69 | QSARToolbox | 1 » 0 |
| 9.69 | IUPAC digitized pKa | 1 » 0 |
| 9.96 | IUPAC digitized pKa | 1 » 0 |
| 10.65 | IUPAC digitized pKa | 1 » 0 |