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Products Information


ID: 1701407984
Supplier:Focus Synthesis LLC.

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SMILES:C12(C(=O)CC1)CCC2	
FORMULA: C7H10O
MASS: 110.1537
EXACT MASS: 110.0731649
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8279     0.0000 
   C   3    0.8248     1.1582     0.0000 
   O   4    1.5356     0.8335     1.9916     0.0000 
   C   5    1.1626     0.8222     0.8073     1.5312     0.0000 
   C   6    0.8284     1.1586     1.6529     1.4213     1.8359     0.0000 
   C   7    0.8221     1.6500     1.1791     2.3150     1.8409     1.1753 
   C   8    1.1670     1.8449     1.8539     2.2509     2.3295     0.8369 

              C   7      C   8
              ----------------------
   C   7    0.0000 
   C   8    0.8250     0.0000 



ATOMIC CHARGES
   C   1    0.0519347308
   C   2    0.1498656108
   C   3    0.0146644242
   O   4   -0.2960838727
   C   5    0.0648980444
   C   6    0.0069409377
   C   7    0.0069409377
   C   8    0.0008391872


BOND ANGLES
   2    1    3   C2   C3   C3     88.982
   2    1    6   C2   C3   C3     88.773
   2    1    7   C2   C3   C3    179.574
   3    1    6   C3   C3   C3    177.755
   3    1    7   C3   C3   C3     91.444
   6    1    7   C3   C3   C3     90.801
   1    2    4   C3   C2   O2    135.130
   1    2    5   C3   C2   C3     89.589
   4    2    5   O2   C2   C3    135.281
   1    3    5   C3   C3   C3     90.843
   2    5    3   C2   C3   C3     90.586
   1    6    8   C3   C3   C3     88.970
   1    7    8   C3   C3   C3     90.221
   6    8    7   C3   C3   C3     90.008


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