Molecule ID: mol497
SMILES: O=C(O)CCCCCCCC(=O)O
InChI: InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.49 | OCHEM | 0 » -1 |
| 3.49 | Hunt | 0 » -1 |
| 4.53 | QSARToolbox | 0 » -1 |
| 4.53 | QSARToolbox | 0 » -1 |
| 4.54 | QSARToolbox | 0 » -1 |
| 4.54 | QSARToolbox | 0 » -1 |
| 4.55 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 4.55 | AttenGpKa training set | 0 » -1 |
| 4.55 | IUPAC digitized pKa | -1 » -2 |
| 4.55 | QSARToolbox | 0 » -1 |
| 4.55 | QSARToolbox | 0 » -1 |
| 4.55 | QSARToolbox | 0 » -1 |
| 4.55 | QSARToolbox | 0 » -1 |
| 4.56 | IUPAC digitized pKa | -1 » -2 |
| 4.84 | OCHEM | 0 » -1 |
| 5.20 | OCHEM | 0 » -1 |
| 5.33 | QSARToolbox | 0 » -1 |
| 5.40 | QSARToolbox | 0 » -1 |
| 5.41 | QSARToolbox | 0 » -1 |
| 5.41 | QSARToolbox | 0 » -1 |
| 5.41 | QSARToolbox | 0 » -1 |
| 5.41 | QSARToolbox | 0 » -1 |
| 5.41 | AttenGpKa training set | 0 » -1 |
| 5.50 | IUPAC digitized pKa | 0 » -1 |
| 5.53 | IUPAC digitized pKa | 0 » -1 |