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Products Information


ID: 1701407940
Supplier:Focus Synthesis LLC.

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SMILES:C1(CC1)c1ccc(C=O)cc1	
FORMULA: C10H10O
MASS: 146.1858
EXACT MASS: 146.0731649
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8208     0.0000 
   C   3    0.8250     0.8246     0.0000 
   C   4    0.8287     1.5940     1.5962     0.0000 
   C   5    1.4236     2.2445     1.9673     0.8188     0.0000 
   C   6    1.4349     1.9780     2.2600     0.8300     1.4326     0.0000 
   O   7    3.7866     4.4416     4.5727     2.9767     2.8654     2.4780 
   C   8    3.3025     4.0354     4.0362     2.4738     2.1889     2.1837 
   C   9    2.4779     3.2161     3.2172     1.6492     1.4345     1.4314 
   C  10    2.1771     2.9875     2.7852     1.4201     0.8246     1.6488 
   C  11    2.1916     2.7995     3.0053     1.4350     1.6592     0.8288 
   H  12    3.7874     4.5717     4.4413     2.9778     2.4863     2.8644 

              O   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    0.8250     0.0000 
   C   9    1.4309     0.8246     0.0000 
   C  10    2.1886     1.4345     0.8271     0.0000 
   C  11    1.6492     1.4278     0.8280     1.4327     0.0000 
   H  12    1.4285     0.8287     1.4330     1.6617     2.1873     0.0000 




ATOMIC CHARGES
   C   1    0.0223527283
   C   2    0.0046849618
   C   3    0.0046849618
   C   4   -0.0225018194
   C   5   -0.0041953331
   C   6   -0.0041953331
   O   7   -0.2956599591
   C   8    0.1514018547
   C   9    0.0308212924
   C  10    0.0022145785
   C  11    0.0022145785
   H  12    0.1081774885


BOND ANGLES
   2    1    3   C3   C3   C3     60.133
   2    1    4   C3   C3  Car    150.187
   3    1    4   C3   C3  Car    149.681
   1    2    3   C3   C3   C3     60.187
   1    3    2   C3   C3   C3     59.681
   1    4    5   C3  Car  Car    119.564
   1    4    6   C3  Car  Car    119.783
   5    4    6  Car  Car  Car    120.652
   4    5   10  Car  Car  Car    119.564
   4    6   11  Car  Car  Car    119.783
   7    8    9   O2   C2  Car    120.323
   7    8   12   O2   C2   HC    119.504
   9    8   12  Car   C2   HC    120.173
   8    9   11   C2  Car  Car    119.531
   8    9   10   C2  Car  Car    120.565
  10    9   11  Car  Car  Car    119.904
   5   10    9  Car  Car  Car    120.565
   6   11    9  Car  Car  Car    119.531


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