Molecule ID: mol30094
SMILES: C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21
InChI: InChI=1S/C23H26N2O8/c1-22(32)9-6-5-7-12(26)13(9)17(27)14-10(22)8-11-16(25(2,3)4)18(28)15(21(24)31)20(30)23(11,33)19(14)29/h5-7,10-11,16,32-33H,8H2,1-4H3,(H4-,24,26,27,28,29,30,31)/t10-,11-,16-,22+,23-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.80 | AttenGpKa training set | -1 » -2 |