Molecule ID: mol2757
SMILES: CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
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)/t7-,8-,15-,21-,22-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.25 | Caine | 1 » 0 |
| 3.29 | OCHEM | 1 » 0 |
| 3.29 | OCHEM | 1 » 0 |
| 3.30 | QSARToolbox | 1 » 0 |
| 3.30 | AttenGpKa training set | 1 » 0 |
| 7.44 | OCHEM | -1 » -2 |
| 7.44 | OCHEM | -1 » -2 |
| 7.44 | AttenGpKa training set | -1 » -2 |
| 7.44 | QSARToolbox | -1 » -2 |
| 9.27 | AttenGpKa training set | -3 » -4 |
| 9.30 | OCHEM | -3 » -4 |
| 9.30 | OCHEM | -3 » -4 |