Molecule ID: mol17183

SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)CNC(=O)CN(C)C)[C@H](O)[C@H](C)O1

InChI: InChI=1S/C33H39N3O12/c1-14-28(40)18(35-21(38)12-34-22(39)13-36(3)4)9-23(47-14)48-20-11-33(45,15(2)37)10-17-25(20)32(44)27-26(30(17)42)29(41)16-7-6-8-19(46-5)24(16)31(27)43/h6-8,14,18,20,23,28,40,42,44-45H,9-13H2,1-5H3,(H,34,39)(H,35,38)/t14-,18-,20-,23-,28+,33-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization