Molecule ID: mol20895

SMILES: CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCC(N(C)C)CC4)cc(=O)oc3c2C)OC1(C)C

InChI: InChI=1S/C31H41N3O8/c1-17-8-10-21(32-17)29(37)41-27-25(36)30(42-31(3,4)28(27)38-7)39-23-11-9-20-22(16-24(35)40-26(20)18(23)2)34-14-12-19(13-15-34)33(5)6/h8-11,16,19,25,27-28,30,32,36H,12-15H2,1-7H3/t25-,27+,28-,30-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization