Molecule ID: mol32144
SMILES: CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CSC12)c1csc(N)n1
InChI: InChI=1S/C22H21BrN6O8S2/c1-2-37-28-13(11-7-39-22(24)26-11)18(33)27-14-19(34)29-15(21(35)36)9(6-38-20(14)29)5-25-17(32)8-3-10(23)16(31)12(30)4-8/h3-4,7,14,20,30-31H,2,5-6H2,1H3,(H2,24,26)(H,25,32)(H,27,33)(H,35,36)/b28-13-/t14-,20?/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.90 | OCHEM | -1 » -2 |