Molecule ID: mol22645
SMILES: C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H](C(C(=O)O)[C@H]3CC(=O)O)[C@H]21
InChI: InChI=1S/C16H24O4/c1-7-3-4-8(2)14-11-5-9(13(7)14)10(6-12(17)18)15(11)16(19)20/h7-11,13-15H,3-6H2,1-2H3,(H,17,18)(H,19,20)/t7-,8+,9-,10-,11-,13-,14+,15?/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.69 | AttenGpKa training set | -1 » -2 |
| 6.22 | AttenGpKa training set | -1 » -2 |