Molecule ID: mol10458
SMILES: O=C(O)[C@@H]1CCCC[C@H]1C(=O)O
InChI: InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.10 | IUPAC digitized pKa | 0 » -1 |
| 4.24 | AttenGpKa training set | 0 » -1 |
| 4.30 | IUPAC digitized pKa | 0 » -1 |
| 5.96 | IUPAC digitized pKa | -1 » -2 |
| 6.00 | AttenGpKa training set | -1 » -2 |
| 6.06 | IUPAC digitized pKa | -1 » -2 |