Molecule ID: mol30053
SMILES: C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChI: InChI=1S/C25H41NO5/c1-14(4-9-22(29)26-23(30)31)18-7-8-19-17-6-5-15-12-16(27)10-11-24(15,2)20(17)13-21(28)25(18,19)3/h14-21,27-28H,4-13H2,1-3H3,(H,26,29)(H,30,31)/t14-,15-,16-,17+,18-,19+,20+,21+,24+,25-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.09 | AttenGpKa training set | 0 » -1 |