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METHYL 6-CHLORONICOTINATE
METHYL 6-CHLORONICOTINATE
ID: BP-11896
CAS:73781-91-6
Supplier:BroadPharm

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SMILES:c1(C(=O)OC)cnc(cc1)Cl	
FORMULA: C7H6ClNO2
MASS: 171.5810
EXACT MASS: 171.0087061
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.4422     0.0000 
   N   3    2.4737     3.7815     0.0000 
   C   4    2.8558     4.2979     1.4362     0.0000 
   C   5    1.4291     2.4659     1.4362     2.4877     0.0000 
   O   6    2.4751     1.4363     4.9488     5.1552     3.7725     0.0000 
   C   7    1.4139     2.4815     2.8622     2.4834     2.4743     2.8508 
   C   8    2.4673     3.7947     2.4747     1.4245     2.8621     4.2911 
  Cl   9    4.2998     5.7419     2.4970     1.4441     3.8090     6.5660 
   O  10    2.4987     1.4226     4.2994     5.1714     2.8632     2.4756 
   C  11    3.8040     2.4736     5.7323     6.5692     4.2961     2.8579 

              C   7      C   8     Cl   9      O  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    1.4403     0.0000 
  Cl   9    3.8039     2.4844     0.0000 
   O  10    3.7873     4.9660     6.5828     0.0000 
   C  11    4.9550     6.2447     7.9926     1.4329     0.0000 



ATOMIC CHARGES
   C   1    0.0948146185
   C   2    0.3428520160
   N   3   -0.2322210534
   C   4    0.1383594383
   C   5    0.1062461784
   O   6   -0.2448370926
   C   7    0.0104506691
   C   8    0.0310134849
  Cl   9   -0.0613366198
   O  10   -0.4412928502
   C  11    0.2559512106


BOND ANGLES
   2    1    5   C2  Car  Car    118.367
   2    1    7   C2  Car  Car    120.642
   5    1    7  Car  Car  Car    120.992
   1    2    6  Car   C2   O2    118.603
   1    2   10  Car   C2   O3    121.423
   6    2   10   O2   C2   O3    119.974
   4    3    5  Car  Nar  Car    120.010
   8    4    9  Car  Car   Cl    120.007
   3    4    8  Nar  Car  Car    119.785
   3    4    9  Nar  Car   Cl    120.208
   1    5    3  Car  Car  Nar    119.388
   1    7    8  Car  Car  Car    119.637
   4    8    7  Car  Car  Car    120.189
   2   10   11   C2   O3   C3    120.055


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