Molecule ID: mol16828

SMILES: COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1

InChI: InChI=1S/C28H30ClN3O2S/c1-19-6-3-4-8-23(19)27-30-24-16-25(21-9-11-22(29)12-10-21)35-26(24)28(33)32(27)18-20-7-5-13-31(17-20)14-15-34-2/h3-4,6,8-12,16,20H,5,7,13-15,17-18H2,1-2H3/t20-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization