Molecule ID: mol20612

SMILES: CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1

InChI: InChI=1S/C25H25Cl2N3O3/c1-28-22-10-3-7-18(29-22)6-2-5-16-11-13-17(14-12-16)15-21(25(32)33)30-24(31)23-19(26)8-4-9-20(23)27/h3-4,7-14,21H,2,5-6,15H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
7.60 Baltruschat ChEMBL 0 » -1
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Charge States and Microspecies Visualization