Molecule ID: mol30150
SMILES: CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC2C1N(C)C
InChI: InChI=1S/C26H28N2O10/c1-10(29)37-21-18(24(27)34)22(33)26(36)14(19(21)28(4)5)9-13-17(23(26)38-11(2)30)20(32)16-12(25(13,3)35)7-6-8-15(16)31/h6-8,13-14,19,31,35-36H,9H2,1-5H3,(H2,27,34)/t13?,14?,19?,25?,26-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.75 | AttenGpKa training set | 0 » -1 |
| 8.85 | AttenGpKa training set | -1 » -2 |