Molecule ID: mol18722

SMILES: CCC12CCC(=O)C=C1c1c(cc(OCC(=O)OC(C)(C)C(=O)O)c(Cl)c1Cl)C2

InChI: InChI=1S/C21H22Cl2O6/c1-4-21-6-5-12(24)8-13(21)16-11(9-21)7-14(17(22)18(16)23)28-10-15(25)29-20(2,3)19(26)27/h7-8H,4-6,9-10H2,1-3H3,(H,26,27)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization