Molecule ID: mol19044

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)[C@H]3SC2)c(=O)c2cc(O)c(O)nc21

InChI: InChI=1S/C28H28N8O11S2/c1-4-35-7-12(18(38)11-5-14(37)21(40)33-19(11)35)20(39)30-6-10-8-48-24-16(23(42)36(24)17(10)25(43)44)32-22(41)15(13-9-49-27(29)31-13)34-47-28(2,3)26(45)46/h5,7,9,16,24,37H,4,6,8H2,1-3H3,(H2,29,31)(H,30,39)(H,32,41)(H,33,40)(H,43,44)(H,45,46)/b34-15-/t16-,24-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization