Molecule ID: mol9999
SMILES: CCC(=O)CC(=O)CC
InChI: InChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h3-5H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.55 | IUPAC digitized pKa | 0 » -1 |
| 9.55 | AttenGpKa training set | 0 » -1 |
| 9.82 | OCHEM | 0 » -1 |
| 9.82 | Datawarrior | 0 » -1 |
| 9.83 | QSARToolbox | 0 » -1 |
| 9.83 | IUPAC digitized pKa | 0 » -1 |
| 10.02 | QSARToolbox | 0 » -1 |