Molecule ID: mol18734

SMILES: CCCC12CCC(=O)C=C1c1c(cc(SCC(=O)O)c(Cl)c1Cl)C2

InChI: InChI=1S/C18H18Cl2O3S/c1-2-4-18-5-3-11(21)7-12(18)15-10(8-18)6-13(16(19)17(15)20)24-9-14(22)23/h6-7H,2-5,8-9H2,1H3,(H,22,23)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization