Molecule ID: mol5466
SMILES: O=C(O)[C@@H]1CCCN1
InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.80 | IUPAC digitized pKa | 1 » 0 |
| 1.85 | QSARToolbox | 1 » 0 |
| 1.88 | QSARToolbox | 1 » 0 |
| 1.90 | IUPAC digitized pKa | 1 » 0 |
| 1.91 | QSARToolbox | 1 » 0 |
| 1.95 | IUPAC digitized pKa | 1 » 0 |
| 1.95 | OCHEM | 1 » 0 |
| 1.95 | OCHEM | 1 » 0 |
| 1.95 | IUPAC digitized pKa | 1 » 0 |
| 1.96 | IUPAC digitized pKa | 1 » 0 |
| 1.96 | IUPAC digitized pKa | 1 » 0 |
| 2.01 | IUPAC digitized pKa | 1 » 0 |
| 2.11 | QSARToolbox | 1 » 0 |
| 2.17 | QSARToolbox | 1 » 0 |
| 2.21 | QSARToolbox | 1 » 0 |
| 2.24 | QSARToolbox | 1 » 0 |
| 2.31 | QSARToolbox | 1 » 0 |
| 2.34 | QSARToolbox | 1 » 0 |
| 2.43 | AttenGpKa training set | 1 » 0 |
| 9.86 | QSARToolbox | 0 » -1 |
| 10.06 | IUPAC digitized pKa | 0 » -1 |
| 10.12 | QSARToolbox | 0 » -1 |
| 10.34 | IUPAC digitized pKa | 0 » -1 |
| 10.36 | QSARToolbox | 0 » -1 |
| 10.46 | IUPAC digitized pKa | 0 » -1 |
| 10.56 | QSARToolbox | 0 » -1 |
| 10.61 | QSARToolbox | 0 » -1 |
| 10.63 | IUPAC digitized pKa | 0 » -1 |
| 10.64 | IUPAC digitized pKa | 0 » -1 |
| 10.64 | OCHEM | 0 » -1 |
| 10.64 | OCHEM | 0 » -1 |
| 10.67 | QSARToolbox | 0 » -1 |
| 10.70 | AttenGpKa training set | 0 » -1 |
| 10.71 | IUPAC digitized pKa | 0 » -1 |
| 10.71 | QSARToolbox | 0 » -1 |
| 10.76 | QSARToolbox | 0 » -1 |
| 10.81 | QSARToolbox | 0 » -1 |
| 10.83 | IUPAC digitized pKa | 0 » -1 |
| 10.97 | IUPAC digitized pKa | 0 » -1 |
| 11.30 | IUPAC digitized pKa | 0 » -1 |