Molecule ID: mol20398

SMILES: CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)cc(OCC)c1N

InChI: InChI=1S/C23H31N5O5S/c1-3-31-20-11-15(12-21(22(20)24)32-4-2)14-28-9-7-16(8-10-28)26-23-27-18-13-17(34(25,29)30)5-6-19(18)33-23/h5-6,11-13,16H,3-4,7-10,14,24H2,1-2H3,(H,26,27)(H2,25,29,30)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization