Molecule ID: mol2755
SMILES: CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
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)/t9-,10-,15-,21+,22-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.30 | QSARToolbox | 1 » 0 |
| 3.30 | OCHEM | 1 » 0 |
| 3.30 | OCHEM | 1 » 0 |
| 3.35 | Caine | 1 » 0 |
| 3.56 | QSARToolbox | 1 » 0 |
| 7.68 | QSARToolbox | -1 » -2 |
| 7.68 | OCHEM | -1 » -2 |
| 7.68 | OCHEM | -1 » -2 |
| 7.68 | OCHEM | -1 » -2 |
| 8.50 | QSARToolbox | -2 » -3 |
| 9.50 | OCHEM | -3 » -4 |
| 9.50 | Baltruschat ChEMBL | -3 » -4 |
| 9.69 | QSARToolbox | -3 » -4 |
| 9.69 | OCHEM | -3 » -4 |
| 9.69 | OCHEM | -3 » -4 |
| 10.86 | QSARToolbox | -3 » -4 |