Molecule ID: mol33485
SMILES: CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12
InChI: InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.27 | OCHEM | 1 » 0 |
| 3.30 | QSARToolbox | 1 » 0 |
| 7.44 | QSARToolbox | -1 » -2 |
| 9.27 | OCHEM | -3 » -4 |
| 9.27 | QSARToolbox | -3 » -4 |