Molecule ID: mol19061

SMILES: CCn1nc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c(O)cc21

InChI: InChI=1S/C28H28N8O11S2/c1-4-35-13-6-15(38)14(37)5-11(13)20(39)17(33-35)21(40)30-7-10-8-48-24-18(23(42)36(24)19(10)25(43)44)32-22(41)16(12-9-49-27(29)31-12)34-47-28(2,3)26(45)46/h5-6,9,18,24,37-38H,4,7-8H2,1-3H3,(H2,29,31)(H,30,40)(H,32,41)(H,43,44)(H,45,46)/b34-16-/t18-,24-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.50 OCHEM -2 » -3
6.50 Baltruschat ChEMBL -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization