Molecule ID: mol16698

SMILES: CCN(CC)c1ccc(C2=C3C=CC(CCC(=O)OC)=[N+]3[B-](F)(F)n3c(CCC(=O)OC)ccc32)cc1

InChI: InChI=1S/C27H32BF2N3O4/c1-5-31(6-2)20-9-7-19(8-10-20)27-23-15-11-21(13-17-25(34)36-3)32(23)28(29,30)33-22(12-16-24(27)33)14-18-26(35)37-4/h7-12,15-16H,5-6,13-14,17-18H2,1-4H3

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization