Molecule ID: mol2727
SMILES: CC1(C)CC(=O)CC(=O)C1
InChI: InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.03 | Caine | 0 » -1 |
| 5.15 | OCHEM | 0 » -1 |
| 5.15 | OCHEM | 0 » -1 |
| 5.15 | QSARToolbox | 0 » -1 |
| 5.21 | Datawarrior | 0 » -1 |
| 5.21 | OCHEM | 0 » -1 |
| 5.25 | IUPAC digitized pKa | 0 » -1 |
| 5.27 | IUPAC digitized pKa | 0 » -1 |