Molecule ID: mol30111
SMILES: CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)CC([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12
InChI: InChI=1S/C22H23ClN2O8/c1-21(15-10(23)4-5-11(26)13(15)20(31)33-21)8-6-9-16(25(2)3)17(28)14(19(24)30)18(29)22(9,32)12(27)7-8/h4-5,8-9,16,26,28,32H,6-7H2,1-3H3,(H2,24,30)/t8?,9-,16-,21-,22-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.10 | AttenGpKa training set | 1 » 0 |
| 6.70 | AttenGpKa training set | 0 » -1 |
| 8.30 | AttenGpKa training set | -2 » -3 |