5-(5-Chloro-1H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)-4,5,6,7-Tetrahydro-1H-Imidazo[4,5-C]Pyridine

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Properties Simple | Detailed

Formula C12H11ClN6
IUPAC Name 5-chloro-4-[(5s)-6,7-dihydro-4h-imidazo[4,5-c]pyridin-1-ium-3a-ylium-5-yl]-6h-pyrrolo[2,3-d]pyrimidin-7-ium-6-ylium
Molecular Mass 274.709 g·mol−1
Heat of Formation 394.3 ± 16.7 kJ·mol−1
Dipole Moment 3.67 ± 1.08 D
Volume 295.89 Å 3
Surface Area 264.75 Å 2
HOMO Energy -8.93 ± 0.55 eV
LUMO Energy -0.82 ± eV
Point Group Symmetry C1
Synonyms
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InChIKey YFFJXGRXFASBDL-UHFFFAOYSA-N
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Elements H C Cl N