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Products Information


ID: 1701407933
Supplier:Focus Synthesis LLC.

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SMILES:C1(CC1)c1ccc(C(=O)O)cc1	
FORMULA: C10H10O2
MASS: 162.1852
EXACT MASS: 162.0680796
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8268     0.0000 
   C   3    0.8248     0.8208     0.0000 
   C   4    3.3084     4.0461     4.0457     0.0000 
   C   5    2.4750     3.2166     3.2192     0.8335     0.0000 
   C   6    0.8209     1.5919     1.5908     2.4875     1.6541     0.0000 
   O   7    3.7885     4.4476     4.5769     0.8233     1.4291     2.9862 
   C   8    2.1861     3.0021     2.7999     1.4316     0.8321     1.4352 
   C   9    2.1902     2.8008     3.0052     1.4379     0.8212     1.4414 
   C  10    1.4244     2.2512     1.9736     2.1939     1.4378     0.8233 
   C  11    1.4379     1.9831     2.2626     2.1902     1.4243     0.8383 
   O  12    3.7762     4.5658     4.4354     0.8171     1.4307     2.9741 

              O   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.1833     0.0000 
   C   9    1.6542     1.4375     0.0000 
   C  10    2.8668     0.8333     1.6616     0.0000 
   C  11    2.4792     1.6574     0.8250     1.4375     0.0000 
   O  12    1.4251     1.6417     2.1821     2.4750     2.8550     0.0000 




ATOMIC CHARGES
   C   1    0.0223527415
   C   2    0.0046849618
   C   3    0.0046849618
   C   4    0.3877519095
   C   5    0.0797528517
   C   6   -0.0224985964
   O   7   -0.2405521962
   C   8    0.0062537646
   C   9    0.0062537646
   C  10   -0.0040659834
   C  11   -0.0040659834
   O  12   -0.2405521962


BOND ANGLES
   2    1    3   C3   C3   C3     59.600
   2    1    6   C3   C3  Car    150.074
   3    1    6   C3   C3  Car    150.327
   1    2    3   C3   C3   C3     60.074
   1    3    2   C3   C3   C3     60.327
   5    4    7  Car  Cac O.co2    119.209
   5    4   12  Car  Cac O.co2    120.169
   7    4   12 O.co2  Cac O.co2    120.621
   4    5    9  Cac  Car  Car    120.674
   4    5    8  Cac  Car  Car    118.528
   8    5    9  Car  Car  Car    120.798
   1    6   10   C3  Car  Car    120.069
   1    6   11   C3  Car  Car    120.131
  10    6   11  Car  Car  Car    119.800
   5    8   10  Car  Car  Car    119.387
   5    9   11  Car  Car  Car    119.815
   6   10    8  Car  Car  Car    120.069
   6   11    9  Car  Car  Car    120.131


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