Molecule ID: mol2977

SMILES: O=C(NCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)c1ccc(F)cc1

InChI: InChI=1S/C21H22F2N4O2/c22-15-3-1-14(2-4-15)20(28)24-9-12-26-10-7-17(8-11-26)27-19-6-5-16(23)13-18(19)25-21(27)29/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)

Experimental Macro pKa Values

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