Molecule ID: mol21122

SMILES: COCCNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O

InChI: InChI=1S/C20H25Cl2N5O6S/c1-9-12(21)13(22)14(24-9)18(29)25-10-4-6-27(8-11(10)33-3)20-26-15(16(34-20)19(30)31)17(28)23-5-7-32-2/h10-11,24H,4-8H2,1-3H3,(H,23,28)(H,25,29)(H,30,31)/t10-,11+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization