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Products Information


ID: 1701407884
Supplier:Focus Synthesis LLC.

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SMILES:c12OCC=CCCc1cccc2	
FORMULA: C11H12O
MASS: 160.2124
EXACT MASS: 160.0888150
INTERATOMIC DISTANCES

              C   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    0.8338     0.0000 
   C   3    0.8250     1.5337     0.0000 
   C   4    2.0000     1.5266     2.1683     0.0000 
   C   5    2.1635     2.0005     2.0000     0.8375     0.0000 
   C   6    1.5314     0.8250     2.0005     0.8250     1.5337     0.0000 
   C   7    0.8233     1.3123     1.4280     2.7418     2.9815     2.1325 
   C   8    1.5259     2.0000     0.8279     2.0035     1.5282     2.1635 
   C   9    1.4243     2.2407     0.8212     2.9849     2.7431     2.8011 
   C  10    1.9946     2.1635     1.5282     1.5375     0.8279     2.0000 
   C  11    1.4250     2.0977     1.6466     3.4250     3.5230     2.8985 
   C  12    1.6466     2.4611     1.4250     3.5259     3.4250     3.1715 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.2373     0.0000 
   C   9    1.6458     1.3117     0.0000 
   C  10    2.7984     0.8250     2.1322     0.0000 
   C  11    0.8233     2.4563     1.4243     3.1678     0.0000 
   C  12    1.4280     2.0953     0.8212     2.8968     0.8250     0.0000 




ATOMIC CHARGES
   C   1    0.1350182061
   O   2   -0.4709813055
   C   3    0.0121257929
   C   4    0.0161080339
   C   5   -0.0266750378
   C   6    0.2314399271
   C   7    0.0365860268
   C   8    0.0340823075
   C   9   -0.0012650565
   C  10    0.0305921183
   C  11    0.0030919358
   C  12   -0.0001229486


BOND ANGLES
   2    1    3   O3  Car  Car    135.204
   2    1    7   O3  Car  Car    104.727
   3    1    7  Car  Car  Car    120.069
   1    2    6  Car   O3   C3    134.796
   1    3    8  Car  Car   C3    134.794
   1    3    9  Car  Car  Car    119.815
   8    3    9   C3  Car  Car    105.391
   5    4    6   C2   C2   C3    134.592
   4    5   10   C2   C2   C3    134.794
   2    6    4   O3   C3   C2    135.408
   1    7   11  Car  Car  Car    119.863
   3    8   10  Car   C3   C3    135.206
   3    9   12  Car  Car  Car    120.370
   5   10    8   C2   C3   C3    135.206
   7   11   12  Car  Car  Car    120.069
   9   12   11  Car  Car  Car    119.815


TORSION ANGLES
   6    2    1    3      0.026
   6    2    1    7    179.974
   8    3    1    2      0.026
   8    3    1    7    179.974
   9    3    1    2    179.974
   9    3    1    7      0.026
   5    4    6    2      0.026
   4    5   10    8      0.026
   4    6    2    1      0.026
  11    7    1    2    179.974
  11    7    1    3      0.026
  10    8    3    1      0.026
  10    8    3    9    179.974
  12    9    3    1      0.026
  12    9    3    8    179.974
   5   10    8    3      0.026
  12   11    7    1      0.026
   9   12   11    7      0.026
  11   12    9    3      0.026
  10    5    4    6      0.026