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Products Information


ID: 1701407857
Supplier:Focus Synthesis LLC.

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SMILES:C(#C)c1cc(c(cc1)F)N	
FORMULA: C8H6FN
MASS: 135.1383
EXACT MASS: 135.0484274
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8259     0.0000 
   C   3    2.1923     2.9858     0.0000 
   C   4    2.4897     3.3156     0.8242     0.0000 
   C   5    1.4298     2.1853     0.8340     1.4389     0.0000 
   C   6    0.8299     1.6558     1.4328     1.6598     0.8219     0.0000 
   C   7    2.1986     2.9917     1.4238     0.8217     1.6542     1.4388 
   N   8    2.9585     3.7185     0.8290     1.3105     1.5349     2.2428 
   F   9    3.1695     3.9953     1.2873     0.6805     2.0449     2.3396 
   C  10    1.4349     2.1904     1.6459     1.4326     1.4238     0.8241 

              C   7      N   8      F   9      C  10
              --------------------------------------------
   C   7    0.0000 
   N   8    2.0933     0.0000 
   F   9    1.3214     1.3636     0.0000 
   C  10    0.8339     2.4570     2.0631     0.0000 



ATOMIC CHARGES
   C   1   -0.0511638673
   C   2   -0.0091803574
   C   3    0.1170207476
   C   4    0.1567714869
   C   5    0.0286080474
   C   6    0.0440566370
   C   7    0.0316603331
   N   8   -0.1256838022
   F   9   -0.2027466435
   C  10    0.0106574185


BOND ANGLES
   2    1    6   C1   C1  Car    179.919
   5    3    8  Car  Car  Npl    134.725
   4    3    5  Car  Car  Car    120.392
   4    3    8  Car  Car  Npl    104.883
   7    4    9  Car  Car    F    122.917
   3    4    7  Car  Car  Car    119.773
   3    4    9  Car  Car    F    117.310
   3    5    6  Car  Car  Car    119.831
   1    6    5   C1  Car  Car    119.899
   5    6   10  Car  Car  Car    119.762
   1    6   10   C1  Car  Car    120.340
   4    7   10  Car  Car  Car    119.837
   6   10    7  Car  Car  Car    120.405


TORSION ANGLES
   8    3    5    6    179.974
   4    3    5    6      0.026
   9    4    7   10    179.974
   3    4    7   10      0.026
   3    5    6    1    179.974
   3    5    6   10      0.026
   5    6    1    2    179.974
  10    6    1    2      0.026
   4    7   10    6      0.026
   7   10    6    5      0.026
   7   10    6    1    179.974
   5    3    4    7      0.026
   5    3    4    9    179.974
   8    3    4    7    179.974
   8    3    4    9      0.026