Molecule ID: mol20891

SMILES: CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCN(C)CC4)c(Cl)c(=O)oc3c2C)OC1(C)C

InChI: InChI=1S/C29H36ClN3O8/c1-15-7-9-18(31-15)26(35)40-24-22(34)28(41-29(3,4)25(24)37-6)38-19-10-8-17-21(33-13-11-32(5)12-14-33)20(30)27(36)39-23(17)16(19)2/h7-10,22,24-25,28,31,34H,11-14H2,1-6H3/t22-,24+,25-,28-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization