Molecule ID: mol17182

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)CN(C)C)[C@H](O)[C@H](C)O1

InChI: InChI=1S/C31H36N2O11/c1-13-26(36)17(32-20(35)12-33(3)4)9-21(43-13)44-19-11-31(41,14(2)34)10-16-23(19)30(40)25-24(28(16)38)27(37)15-7-6-8-18(42-5)22(15)29(25)39/h6-8,13,17,19,21,26,36,38,40-41H,9-12H2,1-5H3,(H,32,35)/t13-,17-,19-,21-,26+,31-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization