Molecule ID: mol30104
SMILES: COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC2C1N(C)C
InChI: InChI=1S/C24H28N2O8/c1-23(31)10-7-6-8-13(27)14(10)18(28)15-11(23)9-12-17(26(2)3)19(33-4)16(22(25)30)20(29)24(12,32)21(15)34-5/h6-8,11-12,17,27,31-32H,9H2,1-5H3,(H2,25,30)/t11?,12?,17?,23?,24-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.50 | AttenGpKa training set | 0 » -1 |
| 9.40 | AttenGpKa training set | -1 » -2 |