Molecule ID: mol32928
SMILES: CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
InChI: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.30 | QSARToolbox | 1 » 0 |
| 3.30 | OCHEM | 1 » 0 |
| 3.34 | OCHEM | 1 » 0 |
| 7.44 | OCHEM | -1 » -2 |
| 7.68 | QSARToolbox | -1 » -2 |
| 7.70 | OCHEM | -1 » -2 |
| 9.69 | QSARToolbox | -3 » -4 |