Molecule ID: mol2682

SMILES: COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3CC(=O)O)c2n1

InChI: InChI=1S/C26H29ClN6O5/c1-37-23-9-7-20-25(32-23)18(19(27)11-29-20)6-5-17-4-2-16(12-33(17)13-24(35)36)28-10-15-3-8-21-26(30-15)31-22(34)14-38-21/h3,7-9,11,16-17,28H,2,4-6,10,12-14H2,1H3,(H,35,36)(H,30,31,34)/t16-,17+/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.20 Manchester 1 » 0
8.70 Manchester -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization