Molecule ID: mol19052
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([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChI: InChI=1S/C24H23N7O12S2/c1-24(2,22(39)40)43-29-13(10-7-45-23(25)27-10)18(35)28-14-19(36)30-15(21(37)38)9(6-44-20(14)30)5-26-17(34)8-3-11(31(41)42)16(33)12(32)4-8/h3-4,7,14,20,32-33H,5-6H2,1-2H3,(H2,25,27)(H,26,34)(H,28,35)(H,37,38)(H,39,40)/b29-13-/t14-,20-/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 |