Molecule ID: mol20896

SMILES: CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CC(C)NC(C)C4)cc(=O)oc3c2C)OC1(C)C

InChI: InChI=1S/C30H39N3O8/c1-15-8-10-20(32-15)28(36)40-26-24(35)29(41-30(5,6)27(26)37-7)38-22-11-9-19-21(12-23(34)39-25(19)18(22)4)33-13-16(2)31-17(3)14-33/h8-12,16-17,24,26-27,29,31-32,35H,13-14H2,1-7H3/t16?,17?,24-,26+,27-,29-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.00 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization