Molecule ID: mol9595
SMILES: CCC(C)CC(=O)O
InChI: InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.75 | IUPAC digitized pKa | 0 » -1 |
| 4.76 | AttenGpKa training set | 0 » -1 |
| 4.77 | IUPAC digitized pKa | 0 » -1 |
| 4.82 | IUPAC digitized pKa | 0 » -1 |
| 4.83 | QSARToolbox | 0 » -1 |
| 4.83 | OCHEM | 0 » -1 |
| 4.84 | Datawarrior | 0 » -1 |
| 4.84 | QSARToolbox | 0 » -1 |
| 4.84 | OCHEM | 0 » -1 |