Molecule ID: mol19062
SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChI: InChI=1S/C25H23N7O10S2/c1-25(2,23(40)41)42-31-14(12-8-44-24(27)29-12)19(36)30-15-20(37)32-16(22(38)39)11(7-43-21(15)32)6-28-18(35)9-3-10(5-26)17(34)13(33)4-9/h3-4,8,15,21,33-34H,6-7H2,1-2H3,(H2,27,29)(H,28,35)(H,30,36)(H,38,39)(H,40,41)/b31-14-/t15-,21-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.50 | OCHEM | -2 » -3 |
| 5.50 | Baltruschat ChEMBL | -2 » -3 |
| 5.50 | QSARToolbox | -2 » -3 |