Molecule ID: mol16551
SMILES: CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1C[C@@H](C)O[C@@H](C)C1
InChI: InChI=1S/C25H32BrClN6O4S/c1-5-25(6-2,33-13-16(3)37-17(4)14-33)32-38(35,36)23-19(27)11-12-21(22(23)34)31-24(29-15-28)30-20-10-8-7-9-18(20)26/h7-12,16-17,32,34H,5-6,13-14H2,1-4H3,(H2,29,30,31)/t16-,17+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.41 | Baltruschat ChEMBL | 1 » 0 |