Molecule ID: mol21123

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

InChI: InChI=1S/C21H27Cl2N5O6S/c1-9(8-33-3)24-19(30)16-17(20(31)32)35-21(27-16)28-6-5-11(12(7-28)34-4)26-18(29)15-14(23)13(22)10(2)25-15/h9,11-12,25H,5-8H2,1-4H3,(H,24,30)(H,26,29)(H,31,32)/t9-,11+,12-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization