Molecule ID: mol32138
SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc(O)c(O)c(Br)c3)CSC12)c1csc(N)n1)C(=O)O
InChI: InChI=1S/C25H24BrN5O11S2/c1-25(2,23(39)40)42-30-14(12-8-44-24(27)28-12)18(34)29-15-19(35)31-16(21(36)37)9(7-43-20(15)31)3-4-41-22(38)10-5-11(26)17(33)13(32)6-10/h5-6,8,15,20,32-33H,3-4,7H2,1-2H3,(H2,27,28)(H,29,34)(H,36,37)(H,39,40)/b30-14-/t15-,20?/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.50 | OCHEM | -2 » -3 |