Molecule ID: mol32142

SMILES: CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)C3SC2)c(=O)c2c(C#N)c(O)c(O)cc21

InChI: InChI=1S/C30H28N8O11S2/c1-4-37-8-13(22(41)17-12(6-31)21(40)16(39)5-15(17)37)23(42)33-7-11-9-50-26-19(25(44)38(26)20(11)27(45)46)35-24(43)18(14-10-51-29(32)34-14)36-49-30(2,3)28(47)48/h5,8,10,19,26,39-40H,4,7,9H2,1-3H3,(H2,32,34)(H,33,42)(H,35,43)(H,45,46)(H,47,48)/b36-18-/t19-,26?/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.50 OCHEM -2 » -3
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Charge States and Microspecies Visualization