Molecule ID: mol745
SMILES: CNCC(=O)O
InChI: InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.18 | QSARToolbox | 1 » 0 |
| 2.09 | IUPAC digitized pKa | 1 » 0 |
| 2.12 | IUPAC digitized pKa | 1 » 0 |
| 2.18 | QSARToolbox | 1 » 0 |
| 2.21 | IUPAC digitized pKa | 1 » 0 |
| 2.21 | AttenGpKa training set | 1 » 0 |
| 2.21 | QSARToolbox | 1 » 0 |
| 2.23 | QSARToolbox | 1 » 0 |
| 2.24 | IUPAC digitized pKa | 1 » 0 |
| 2.24 | Datawarrior | 1 » 0 |
| 2.24 | OCHEM | 1 » 0 |
| 2.24 | QSARToolbox | 1 » 0 |
| 2.25 | QSARToolbox | 1 » 0 |
| 2.30 | IUPAC digitized pKa | 1 » 0 |
| 2.35 | QSARToolbox | 1 » 0 |
| 2.35 | QSARToolbox | 1 » 0 |
| 2.35 | QSARToolbox | 1 » 0 |
| 2.35 | IUPAC digitized pKa | 1 » 0 |
| 2.35 | OCHEM | 1 » 0 |
| 2.35 | Hunt | 1 » 0 |
| 2.35 | Hunt | 1 » 0 |
| 2.35 | OCHEM | 1 » 0 |
| 7.90 | QSARToolbox | 0 » -1 |
| 9.73 | IUPAC digitized pKa | 0 » -1 |
| 9.76 | IUPAC digitized pKa | 0 » -1 |
| 9.90 | OCHEM | 0 » -1 |
| 9.97 | IUPAC digitized pKa | 0 » -1 |
| 10.01 | IUPAC digitized pKa | 0 » -1 |
| 10.01 | QSARToolbox | 0 » -1 |
| 10.02 | QSARToolbox | 0 » -1 |
| 10.08 | IUPAC digitized pKa | 0 » -1 |
| 10.09 | QSARToolbox | 0 » -1 |
| 10.11 | IUPAC digitized pKa | 0 » -1 |
| 10.11 | Datawarrior | 0 » -1 |
| 10.11 | OCHEM | 0 » -1 |
| 10.12 | IUPAC digitized pKa | 0 » -1 |
| 10.14 | IUPAC digitized pKa | 0 » -1 |
| 10.18 | IUPAC digitized pKa | 0 » -1 |
| 10.18 | OCHEM | 0 » -1 |
| 10.18 | Hunt | 0 » -1 |
| 10.18 | Hunt | 0 » -1 |
| 10.18 | QSARToolbox | 0 » -1 |
| 10.18 | QSARToolbox | 0 » -1 |
| 10.19 | IUPAC digitized pKa | 0 » -1 |
| 10.20 | IUPAC digitized pKa | 0 » -1 |
| 10.21 | AttenGpKa training set | 0 » -1 |
| 10.22 | IUPAC digitized pKa | 0 » -1 |
| 10.22 | QSARToolbox | 0 » -1 |
| 10.45 | IUPAC digitized pKa | 0 » -1 |
| 10.45 | IUPAC digitized pKa | 0 » -1 |
| 10.71 | IUPAC digitized pKa | 0 » -1 |