2-[[4-(2-Chloro-4,5-Dimethoxy-Phenyl)-5-Cyano-7H-Pyrrolo[2,3-D]Pyrimidin-2-Yl]Sulfanyl]-N,N-Dimethyl-Acetamide

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Properties Simple | Detailed

Formula C19H18ClN5O3S
IUPAC Name 2-[4-(2-chloro-4,5-dimethoxy-phenyl)-5-cyano-pyrrolo[2,3-d]pyrimidin-7-ium-3-id-2-yl]sulfanyl-n,n-dimethyl-acetamide
Molecular Mass 431.896 g·mol−1
Heat of Formation -51.0 ± 16.7 kJ·mol−1
Dipole Moment 8.04 ± 1.08 D
Volume 475.33 Å 3
Surface Area 413.31 Å 2
HOMO Energy -8.56 ± 0.55 eV
LUMO Energy 1.79 ± eV
Point Group Symmetry C1
InChIKey JLZNENFSPWZCAG-UHFFFAOYSA-N
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