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Products Information


ID: 1701407983
Supplier:Focus Synthesis LLC.

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SMILES:C1(=O)OC2(CC1=C)CCC2	
FORMULA: C8H10O2
MASS: 138.1638
EXACT MASS: 138.0680796
INTERATOMIC DISTANCES

              C   1      O   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    0.8415     0.0000 
   C   3    0.8250     1.3492     0.0000 
   C   4    1.3520     0.8315     1.3524     0.0000 
   C   5    1.3412     1.3502     0.8267     0.8439     0.0000 
   O   6    0.8263     1.5190     1.4348     2.1652     2.1243     0.0000 
   C   7    1.4276     2.1309     0.8266     2.1681     1.5091     1.6549 
   C   8    1.6862     0.8687     1.9819     0.7589     1.6002     2.3856 
   C   9    2.1034     1.5620     1.9452     0.7637     1.1967     2.9234 
   C  10    2.3371     1.5838     2.4331     1.0815     1.8196     3.0944 

              C   7      C   8      C   9      C  10
              --------------------------------------------
   C   7    0.0000 
   C   8    2.8076     0.0000 
   C   9    2.6986     1.0815     0.0000 
   C  10    3.2435     0.7657     0.7706     0.0000 



ATOMIC CHARGES
   C   1    0.3370785614
   O   2   -0.4525650593
   C   3    0.0568642267
   C   4    0.1404401103
   C   5    0.0729665856
   O   6   -0.2452527064
   C   7    0.0021295484
   C   8    0.0405829508
   C   9    0.0405829508
   C  10    0.0071728319


BOND ANGLES
   2    1    3   O3   C2   C2    108.112
   2    1    6   O3   C2   O2    131.230
   3    1    6   C2   C2   O2    120.658
   1    2    4   C2   O3   C3    107.821
   1    3    5   C2   C2   C3    108.588
   1    3    7   C2   C2   C2    119.622
   5    3    7   C3   C2   C2    131.791
   2    4    8   O3   C3   C3     66.027
   2    4    9   O3   C3   C3    156.538
   2    4    5   O3   C3   C3    107.383
   8    4    9   C3   C3   C3     90.511
   5    4    8   C3   C3   C3    173.410
   5    4    9   C3   C3   C3     96.079
   3    5    4   C2   C3   C3    108.097
   4    8   10   C3   C3   C3     90.362
   4    9   10   C3   C3   C3     89.638
   8   10    9   C3   C3   C3     89.490


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