Molecule ID: mol20791

SMILES: COc1cc(C(=O)O)cc2sc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12

InChI: InChI=1S/C30H28F3N3O6S/c1-39-23-10-16(28(37)38)11-24-26(23)34-29(43-24)36-17-8-9-18(36)13-19(12-17)40-14-21-25(35-42-27(21)15-6-7-15)20-4-2-3-5-22(20)41-30(31,32)33/h2-5,10-11,15,17-19H,6-9,12-14H2,1H3,(H,37,38)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization