Molecule ID: mol30067
SMILES: C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
InChI: InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.50 | AttenGpKa training set | 1 » 0 |
| 7.60 | AttenGpKa training set | -1 » -2 |
| 9.20 | AttenGpKa training set | -1 » -2 |