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5-Bromopyridine-2-carboxylic acid methyl ester
5-Bromopyridine-2-carboxylic acid methyl ester ID: B184546
CAS:29682-15-3
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:n1c(C(=O)OC)ccc(c1)Br	
FORMULA: C7H6BrNO2
MASS: 216.0320
EXACT MASS: 214.9581904
INTERATOMIC DISTANCES

              N   1      C   2      C   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.2875     0.0000 
   C   3    0.7396     0.7504     0.0000 
   O   4    1.9612     0.7396     1.2875     0.0000 
   C   5    1.2822     1.2885     0.7375     1.4838     0.0000 
   C   6    0.7432     1.9653     1.2792     2.5667     1.4766     0.0000 
   C   7    1.2843     2.2270     1.4766     2.6706     1.2792     0.7375 
   O   8    1.4879     0.7458     1.2956     1.2894     1.9687     2.2311 
   C   9    1.4875     1.9673     1.2822     2.2233     0.7396     1.2843 
  Br  10    1.9610     2.9696     2.2192     3.3970     1.9596     1.2792 
   C  11    1.2822     1.2885     1.4875     1.9673     2.2250     1.9619 

              C   7      O   8      C   9     Br  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
   O   8    2.6786     0.0000 
   C   9    0.7432     2.5778     0.0000 
  Br  10    0.7426     3.4031     1.2875     0.0000 
   C  11    2.5665     0.7463     2.6770     3.2284     0.0000 



ATOMIC CHARGES
   N   1   -0.2367826463
   C   2    0.3592487028
   C   3    0.1566949014
   O   4   -0.2431849842
   C   5    0.0262538694
   C   6    0.1057054814
   C   7    0.0537174641
   O   8   -0.4402886241
   C   9    0.0100164978
  Br  10   -0.0473819617
   C  11    0.2560012994


BOND ANGLES
   3    1    6  Car  Nar  Car    119.233
   3    2    4  Car   C2   O2    119.553
   3    2    8  Car   C2   O3    119.982
   4    2    8   O2   C2   O3    120.466
   1    3    2  Nar  Car   C2    119.553
   2    3    5   C2  Car  Car    119.982
   1    3    5  Nar  Car  Car    120.466
   3    5    9  Car  Car  Car    120.466
   1    6    7  Nar  Car  Car    120.301
   6    7    9  Car  Car  Car    120.301
   6    7   10  Car  Car   Br    119.589
   9    7   10  Car  Car   Br    120.110
   2    8   11   C2   O3   C3    119.430
   5    9    7  Car  Car  Car    119.233


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