Molecule ID: mol20160

SMILES: COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1

InChI: InChI=1S/C24H27FN6O4/c1-34-16-3-4-19-20(10-16)31(23(33)12-27-19)9-8-30-7-6-18(17(25)13-30)26-11-15-2-5-21-24(28-15)29-22(32)14-35-21/h2-5,10,12,17-18,26H,6-9,11,13-14H2,1H3,(H,28,29,32)/t17-,18-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization