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Ethyl isonicotinoylacetate
Ethyl isonicotinoylacetate
ID: BP-11288
CAS:26377-17-3
Supplier:BroadPharm

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SMILES:C(C(=O)c1ccncc1)C(=O)OCC	
FORMULA: C10H11NO3
MASS: 193.1992
EXACT MASS: 193.0738932
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      N   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2471     0.0000 
   C   3    1.2543     2.1667     0.0000 
   O   4    2.1634     1.2500     2.5014     0.0000 
   N   5    4.5020     3.7484     5.7281     4.5056     0.0000 
   O   6    2.1676     2.5014     1.2500     2.1667     6.2499     0.0000 
   C   7    2.1625     1.2507     3.3096     2.1654     2.4978     3.7521 
   O   8    2.1708     3.3096     1.2507     3.7521     6.6150     2.1654 
   C   9    3.7485     3.3083     5.0028     4.3309     1.2470     5.7307 
   C  10    4.3250     3.3054     5.4485     3.7484     1.2500     5.7281 
   C  11    2.4978     2.1654     3.7521     3.3074     2.1625     4.5087 
   C  12    3.3055     2.1667     4.3334     2.5014     2.1633     4.5101 
   C  13    3.3096     4.3292     2.1625     4.5060     7.8036     2.4978 
   C  14    4.3333     5.4485     3.3054     5.7281     8.7481     3.7484 

              C   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    4.3333     0.0000 
   C   9    2.1655     5.7320     0.0000 
   C  10    2.1625     6.4958     2.1633     0.0000 
   C  11    1.2500     4.5100     1.2508     2.4978     0.0000 
   C  12    1.2508     5.4526     2.5000     1.2470     2.1655     0.0000 
   C  13    5.4485     1.2471     6.9604     7.6007     5.7281     6.4959 
   C  14    6.4958     2.1625     7.8077     8.6583     6.6150     7.6049 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.2507     0.0000 



ATOMIC CHARGES
   C   1    0.1783315866
   C   2    0.1843782409
   C   3    0.3249188808
   O   4   -0.2907423823
   N   5   -0.2423158742
   O   6   -0.2496045978
   C   7    0.0383627592
   O   8   -0.4481856739
   C   9    0.0989753701
   C  10    0.0989753701
   C  11    0.0235344461
   C  12    0.0235344461
   C  13    0.2085670532
   C  14    0.0512703751


BOND ANGLES
   2    1    3   C2   C3   C2    120.037
   1    2    4   C3   C2   O2    120.077
   1    2    7   C3   C2  Car    119.941
   4    2    7   O2   C2  Car    119.982
   1    3    6   C3   C2   O2    119.887
   1    3    8   C3   C2   O3    120.131
   6    3    8   O2   C2   O3    119.982
   9    5   10  Car  Nar  Car    120.079
   2    7   11   C2  Car  Car    119.982
   2    7   12   C2  Car  Car    120.037
  11    7   12  Car  Car  Car    119.980
   3    8   13   C2   O3   C3    119.941
   5    9   11  Nar  Car  Car    119.941
   5   10   12  Nar  Car  Car    120.079
   7   11    9  Car  Car  Car    119.980
   7   12   10  Car  Car  Car    119.941
   8   13   14   O3   C3   C3    119.941


TORSION ANGLES
   4    2    1    3      0.026
   7    2    1    3    179.974
   6    3    1    2      0.026
   8    3    1    2    179.974
   9    5   10   12      0.026
  11    7    2    1      0.026
  11    7    2    4    179.974
  12    7    2    1    179.974
  12    7    2    4      0.026
  13    8    3    1    179.974
  13    8    3    6      0.026
   5    9   11    7      0.026
   5   10   12    7      0.026
   9   11    7    2    179.974
   9   11    7   12      0.026
  10   12    7    2    179.974
  10   12    7   11      0.026
  14   13    8    3    179.974
  11    9    5   10      0.026