Molecule ID: mol10013
SMILES: O=C(O)CCCCCC(=O)O
InChI: InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.46 | IUPAC digitized pKa | -1 » -2 |
| 4.48 | OCHEM | 0 » -1 |
| 4.48 | OCHEM | 0 » -1 |
| 4.48 | QSARToolbox | 0 » -1 |
| 4.48 | QSARToolbox | 0 » -1 |
| 4.48 | QSARToolbox | 0 » -1 |
| 4.48 | QSARToolbox | 0 » -1 |
| 4.49 | AttenGpKa training set | 0 » -1 |
| 4.50 | QSARToolbox | 0 » -1 |
| 4.50 | QSARToolbox | 0 » -1 |
| 4.50 | QSARToolbox | 0 » -1 |
| 4.51 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.51 | IUPAC digitized pKa | -1 » -2 |
| 4.51 | QSARToolbox | 0 » -1 |
| 4.51 | QSARToolbox | 0 » -1 |
| 4.51 | QSARToolbox | 0 » -1 |
| 4.51 | QSARToolbox | 0 » -1 |
| 4.71 | QSARToolbox | 0 » -1 |
| 4.80 | OCHEM | 0 » -1 |
| 5.20 | OCHEM | 0 » -1 |
| 5.41 | AttenGpKa training set | 0 » -1 |
| 5.42 | QSARToolbox | 0 » -1 |
| 5.42 | QSARToolbox | 0 » -1 |
| 5.42 | QSARToolbox | 0 » -1 |
| 5.43 | QSARToolbox | 0 » -1 |
| 5.43 | QSARToolbox | 0 » -1 |
| 5.43 | QSARToolbox | 0 » -1 |
| 5.51 | IUPAC digitized pKa | 0 » -1 |
| 5.58 | QSARToolbox | 0 » -1 |
| 5.58 | IUPAC digitized pKa | 0 » -1 |