Molecule ID: mol18738

SMILES: CCCC12CC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2

InChI: InChI=1S/C17H16Cl2O4/c1-2-3-17-6-9-4-12(23-8-13(21)22)15(18)16(19)14(9)11(17)5-10(20)7-17/h4-5H,2-3,6-8H2,1H3,(H,21,22)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization