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ETHYL (ETHOXYMETHYLENE)CYANOACETATE
ETHYL (ETHOXYMETHYLENE)CYANOACETATE
ID: BP-12003
CAS:94-05-3
Supplier:BroadPharm

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SMILES:C(=C\OCC)(/C(=O)OCC)\C#N	
FORMULA: C8H11NO3
MASS: 169.1778
EXACT MASS: 169.0738932
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.4395     0.0000 
   C   3    1.4124     2.4652     0.0000 
   N   4    2.8510     3.7747     1.4386     0.0000 
   C   5    1.4262     2.4783     2.4663     3.7837     0.0000 
   O   6    2.4821     1.4145     2.8629     3.7885     3.7769     0.0000 
   O   7    2.4883     1.4349     3.7749     5.1526     2.8625     2.4580 
   O   8    2.4710     3.7860     2.8556     3.7896     1.4312     4.9529 
   C   9    3.8068     2.4928     4.9580     6.2402     4.3024     2.8511 
   C  10    3.7856     4.9642     4.2910     5.1670     2.4858     6.2370 
   C  11    4.9787     3.8041     6.2402     7.5788     5.1676     4.2896 
   C  12    4.9585     6.2486     5.1601     5.7309     3.7986     7.4405 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    4.2936     0.0000 
   C   9    1.4399     5.7335     0.0000 
   C  10    5.1670     1.4353     6.5727     0.0000 
   C  11    2.4904     6.5647     1.4386     7.1654     0.0000 
   C  12    6.5721     2.4876     7.9902     1.4402     8.6055     0.0000 




ATOMIC CHARGES
   C   1    0.1805430931
   C   2    0.3541344132
   C   3    0.1101960627
   N   4   -0.1905160117
   C   5    0.1889494242
   O   6   -0.2440150965
   O   7   -0.4448956271
   O   8   -0.4714740198
   C   9    0.2089157010
   C  10    0.2057126357
   C  11    0.0512822633
   C  12    0.0511671620


BOND ANGLES
   2    1    3   C2   C2   C1    119.626
   2    1    5   C2   C2   C2    119.727
   3    1    5   C1   C2   C2    120.647
   1    2    6   C2   C2   O2    120.844
   1    2    7   C2   C2   O3    119.923
   6    2    7   O2   C2   O3    119.233
   1    3    4   C2   C1   N1    179.853
   1    5    8   C2   C2   O2    119.710
   2    7    9   C2   O3   C3    120.253
   5    8   10   C2   O2   C3    120.271
   7    9   11   O3   C3   C3    119.808
   8   10   12   O2   C3   C3    119.792


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