[(6R,9R)-6-(2,3-Difluorophenyl)-6,7,8,9-Tetrahydro-5H-Cyclohepta[B]Pyridin-1-Ium-4A-Id-9-Yl] 4-(2-Oxo-6H-Imidazo[4,5-B]Pyridin-4-Ium-6-Id-1-Yl)Piperidine-1-Carboxylate

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Formula C28H29F2N5O3
IUPAC Name [(6r,9r)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5h-cyclohepta[b]pyridin-1-ium-4a-id-9-yl] 4-(2-oxo-6h-imidazo[4,5-b]pyridin-4-ium-6-id-1-yl)piperidine-1-carboxylate
Molecular Mass 521.558 g·mol−1
Heat of Formation -572.4 ± 16.7 kJ·mol−1
Dipole Moment 2.73 ± 1.08 D
Volume 587.65 Å 3
Surface Area 484.38 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy -0.57 ± eV
Point Group Symmetry C1
InChIKey BYWVGBYIBCVSSW-VNTJQVDLSA-O
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