3-Chloro-5-{[4-Methyl-2-Oxo-1-(2H-Pyrazolo[3,4-B]Pyridin-3-Ylmethyl)-1,2-Dihydro-3-Pyridinyl]Oxy}Benzonitrile

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Properties Simple | Detailed

Formula C20H14ClN5O2+
IUPAC Name 3-chloro-5-[4-methyl-2-oxo-1-(pyrazolo[3,4-b]pyridin-2-ium-3-ylmethyl)pyridin-1-ium-3-ylium-3-yl]oxy-benzonitrile
Molecular Mass 391.810 g·mol−1
Heat of Formation 281.7 ± 16.7 kJ·mol−1
Dipole Moment 10.21 ± 1.08 D
Volume 433.71 Å 3
Surface Area 384.5 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy 1.83 ± eV
Point Group Symmetry C1
InChIKey YMRUCOCNLHJFRC-UHFFFAOYSA-N
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