Molecule ID: mol32145

SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)CSC12)c1csc(N)n1)C(=O)O

InChI: InChI=1S/C24H22Cl2N6O10S2/c1-24(2,22(40)41)42-31-12(10-6-44-23(27)29-10)18(36)30-13-19(37)32-14(21(38)39)7(5-43-20(13)32)4-28-17(35)8-3-9(25)15(33)16(34)11(8)26/h3,6,13,20,33-34H,4-5H2,1-2H3,(H2,27,29)(H,28,35)(H,30,36)(H,38,39)(H,40,41)/b31-12-/t13-,20?/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
6.30 OCHEM -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization