Molecule ID: mol16829

SMILES: COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3nc(-c4ccc(Cl)cc4)sc3c2=O)C1

InChI: InChI=1S/C27H29ClN4O2S/c1-18-6-3-4-8-22(18)25-29-24-23(35-26(30-24)20-9-11-21(28)12-10-20)27(33)32(25)17-19-7-5-13-31(16-19)14-15-34-2/h3-4,6,8-12,19H,5,7,13-17H2,1-2H3/t19-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization