Molecule ID: mol18723

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

InChI: InChI=1S/C22H24Cl2O6/c1-4-6-22-7-5-13(25)9-14(22)17-12(10-22)8-15(18(23)19(17)24)29-11-16(26)30-21(2,3)20(27)28/h8-9H,4-7,10-11H2,1-3H3,(H,27,28)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization