Molecule ID: mol19339

SMILES: COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNc3ccccn3)C(=O)N3CCC(C)CC3)cc2c1

InChI: InChI=1S/C27H34N4O4S/c1-20-12-16-31(17-13-20)27(32)25(6-5-15-29-26-7-3-4-14-28-26)30-36(33,34)24-11-9-21-8-10-23(35-2)18-22(21)19-24/h3-4,7-11,14,18-20,25,30H,5-6,12-13,15-17H2,1-2H3,(H,28,29)/t25-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization