Molecule ID: mol2771

SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1

InChI: InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
4.80 Novartis 1 » 0
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Charge States and Microspecies Visualization