Molecule ID: mol32140
SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3cc(O)c(O)c(Br)c3)CSC12)c1csc(N)n1)C(=O)O
InChI: InChI=1S/C23H23BrN6O11S3/c1-23(2,21(37)38)41-29-13(11-7-43-22(25)27-11)17(33)28-14-18(34)30-15(20(35)36)8(6-42-19(14)30)5-26-44(39,40)9-3-10(24)16(32)12(31)4-9/h3-4,7,14,19,26,31-32H,5-6H2,1-2H3,(H2,25,27)(H,28,33)(H,35,36)(H,37,38)/b29-13-/t14-,19?/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.45 | OCHEM | -2 » -3 |