Molecule ID: mol22634
SMILES: O=C(O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21
InChI: InChI=1S/C14H18O4/c15-13(16)11-7-4-8(12(11)14(17)18)10-6-2-1-5(3-6)9(7)10/h5-12H,1-4H2,(H,15,16)(H,17,18)/t5-,6+,7-,8+,9+,10-,11+,12-
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.15 | AttenGpKa training set | 0 » -1 |
| 4.15 | QSARToolbox | 0 » -1 |
| 7.82 | AttenGpKa training set | -1 » -2 |