Molecule ID: mol16746

SMILES: CC(C)c1ccc(COc2cccc3c2CCc2c-3[nH]c(=O)c(C#N)c2-c2ccc(C(=O)O)cc2)cc1

InChI: InChI=1S/C31H26N2O4/c1-18(2)20-8-6-19(7-9-20)17-37-27-5-3-4-24-23(27)14-15-25-28(26(16-32)30(34)33-29(24)25)21-10-12-22(13-11-21)31(35)36/h3-13,18H,14-15,17H2,1-2H3,(H,33,34)(H,35,36)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization