Molecule ID: mol19068
SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
InChI: InChI=1S/C24H22BrN5O11S2/c1-24(2,22(38)39)41-29-13(11-7-43-23(26)27-11)17(33)28-14-18(34)30-15(20(35)36)9(6-42-19(14)30)5-40-21(37)8-3-10(25)16(32)12(31)4-8/h3-4,7,14,19,31-32H,5-6H2,1-2H3,(H2,26,27)(H,28,33)(H,35,36)(H,38,39)/b29-13-/t14-,19-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.50 | OCHEM | -2 » -3 |
| 6.50 | Baltruschat ChEMBL | -2 » -3 |
| 6.50 | QSARToolbox | -2 » -3 |