Molecule ID: mol32143

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)c2cc(O)c(O)cc21

InChI: InChI=1S/C29H29N7O11S2/c1-4-35-8-13(21(39)12-5-16(37)17(38)6-15(12)35)22(40)31-7-11-9-48-25-19(24(42)36(25)20(11)26(43)44)33-23(41)18(14-10-49-28(30)32-14)34-47-29(2,3)27(45)46/h5-6,8,10,19,25,37-38H,4,7,9H2,1-3H3,(H2,30,32)(H,31,40)(H,33,41)(H,43,44)(H,45,46)/b34-18-/t19-,25?/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization