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6-Bromopyridine-2-carboxylic acid ethyl ester
6-Bromopyridine-2-carboxylic acid ethyl ester ID: B184545
CAS:21190-88-5
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:n1c(C(=O)OCC)cccc1Br	
FORMULA: C8H8BrNO2
MASS: 230.0586
EXACT MASS: 228.9738405
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      O   5     Br   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.2875     0.0000 
   C   3    0.7375     0.7483     0.0000 
   C   4    0.7411     1.9645     1.2792     0.0000 
   O   5    1.9612     0.7396     1.2875     2.5667     0.0000 
  Br   6    1.2875     2.5750     1.9604     0.7447     3.2343     0.0000 
   O   7    1.4859     0.7417     1.2885     2.2270     1.2859     2.6797 
   C   8    1.2894     1.2956     0.7500     1.4829     1.4879     2.2275 
   C   9    1.4875     1.9673     1.2859     1.2879     2.2233     1.9673 
   C  10    1.2843     2.2270     1.4787     0.7417     2.6706     1.2864 
   C  11    1.2822     1.2885     1.4833     1.9587     1.9673     2.2233 
   C  12    1.9607     1.9648     2.2250     2.5665     2.5743     2.6728 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.9727     0.0000 
   C   9    2.5743     0.7354     0.0000 
   C  10    2.6758     1.2792     0.7432     0.0000 
   C  11    0.7483     2.2333     2.6770     2.5665     0.0000 
   C  12    1.2885     2.9750     3.4020     3.2307     0.7417     0.0000 




ATOMIC CHARGES
   N   1   -0.2321198255
   C   2    0.3591500517
   C   3    0.1571761175
   C   4    0.1155728377
   O   5   -0.2431863659
  Br   6   -0.0280337928
   O   7   -0.4443939345
   C   8    0.0257827724
   C   9    0.0038263137
   C  10    0.0259993165
   C  11    0.2089438277
   C  12    0.0512826816


BOND ANGLES
   3    1    4  Car  Nar  Car    119.795
   3    2    5  Car   C2   O2    119.831
   3    2    7  Car   C2   O3    119.703
   5    2    7   O2   C2   O3    120.466
   1    3    2  Nar  Car   C2    120.113
   2    3    8   C2  Car  Car    119.703
   1    3    8  Nar  Car  Car    120.184
   1    4    6  Nar  Car   Br    120.116
   1    4   10  Nar  Car  Car    120.021
   6    4   10   Br  Car  Car    119.863
   2    7   11   C2   O3   C3    119.703
   3    8    9  Car  Car  Car    119.908
   8    9   10  Car  Car  Car    119.790
   4   10    9  Car  Car  Car    120.301
   7   11   12   O3   C3   C3    119.703


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