Molecule ID: mol30079
SMILES: C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChI: InChI=1S/C25H41NO6/c1-13(4-7-21(30)26-23(31)32)16-5-6-17-22-18(12-20(29)25(16,17)3)24(2)9-8-15(27)10-14(24)11-19(22)28/h13-20,22,27-29H,4-12H2,1-3H3,(H,26,30)(H,31,32)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,24+,25-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.79 | AttenGpKa training set | 0 » -1 |