Molecule ID: mol19907

SMILES: COc1ccc(CCNCC(O)COc2ccc(-c3nc(Br)c[nH]3)cc2Cl)cc1OC

InChI: InChI=1S/C22H25BrClN3O4/c1-29-19-5-3-14(9-20(19)30-2)7-8-25-11-16(28)13-31-18-6-4-15(10-17(18)24)22-26-12-21(23)27-22/h3-6,9-10,12,16,25,28H,7-8,11,13H2,1-2H3,(H,26,27)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
3.30 Baltruschat ChEMBL 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization