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

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
6.90 OCHEM -1 » -2
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Charge States and Microspecies Visualization