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methyl 4-chloro-2-hydroxy-5-nitrobenzoate
methyl 4-chloro-2-hydroxy-5-nitrobenzoate
ID: BP-11742
Supplier:BroadPharm

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SMILES:c1(c(cc(c(c1)C(=O)OC)O)Cl)[N+](=O)[O-]	
FORMULA: C8H6ClNO5
MASS: 231.5899
EXACT MASS: 230.9934500
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
  Cl   7    1.0375     0.5979     1.0374     1.5854     1.7979     1.5855 
   O   8    1.7980     1.5855     1.0375     0.5980     1.0375     1.5856 
   N   9    0.5979     1.0375     1.5855     1.7979     1.5854     1.0374 
   O  10    1.0356     1.5839     2.0749     2.1599     1.7969     1.1969 
   O  11    1.0356     1.1969     1.7968     2.1598     2.0748     1.5839 
   C  12    1.5843     1.7956     1.5824     1.0340     0.5957     1.0369 
   O  13    1.0387     1.1977     1.0359     0.5964     0.0036     0.6014 
   O  14    2.0743     2.1583     1.7946     1.1946     1.0351     1.5841 
   C  15    2.6089     2.7424     2.3925     1.7925     1.5807     2.0725 

             Cl   7      O   8      N   9      O  10      O  11      C  12
              ------------------------------------------------------------------
  Cl   7    0.0000 
   O   8    2.0749     0.0000 
   N   9    1.1980     2.3959     0.0000 
   O  10    1.7959     2.7442     0.5979     0.0000 
   O  11    1.0375     2.7441     0.5979     1.0356     0.0000 
   C  12    2.3935     1.1943     2.0743     2.1598     2.6089     0.0000 
   O  13    1.7957     1.0346     1.5856     1.7982     2.0743     0.5979 
   O  14    2.7424     1.0340     2.6097     2.7441     3.1099     0.5979 
   C  15    3.3313     1.5804     3.1099     3.1676     3.6397     1.0356 

              O  13      O  14      C  15
              ---------------------------------
   O  13    0.0000 
   O  14    1.0356     0.0000 
   C  15    1.5819     0.5979     0.0000 



ATOMIC CHARGES
   C   1    0.3007272500
   C   2    0.1299703709
   C   3    0.0598291894
   C   4    0.2031504904
   C   5    0.1205920170
   C   6    0.0858502191
  Cl   7   -0.0757317669
   O   8   -0.2863148514
   N   9    0.0818086275
   O  10    0.0415089860
   O  11   -0.5759850906
   C  12    0.3446722417
   O  13   -0.2447751197
   O  14   -0.4412544728
   C  15    0.2559519095


BOND ANGLES
   6    1    9  Car  Car  Ntr    119.995
   2    1    6  Car  Car  Car    120.001
   2    1    9  Car  Car  Ntr    120.004
   1    2    7  Car  Car   Cl    120.004
   3    2    7  Car  Car   Cl    119.995
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   3    4    8  Car  Car   O3    120.000
   5    4    8  Car  Car   O3    119.999
   4    5    6  Car  Car  Car    120.001
   4    5   12  Car  Car   C2    119.720
   6    5   12  Car  Car   C2    120.279
   1    6    5  Car  Car  Car    119.999
   1    9   10  Car  Ntr   O2    120.004
   1    9   11  Car  Ntr   O-    119.992
  10    9   11   O2  Ntr   O-    120.004
   5   12   13  Car   C2   O2      0.276
   5   12   14  Car   C2   O3    120.284
  13   12   14   O2   C2   O3    120.009
  12   14   15   C2   O3   C3    120.009


TORSION ANGLES
   2    3    4    5      0.026
   2    3    4    8    179.974
   3    4    5    6      0.026
   3    4    5   12    179.974
   8    4    5    6    179.974
   8    4    5   12      0.026
   4    5    6    1      0.026
  12    5    6    1    179.974
   5    6    1    9    179.974
   5    6    1    2      0.026
   6    1    9   10      0.026
   6    1    9   11    179.974
   2    1    9   10    179.974
   2    1    9   11      0.026
   4    5   12   13      0.026
   4    5   12   14      0.026
   6    5   12   13    179.974
   6    5   12   14    179.974
   6    1    2    7    179.974
   6    1    2    3      0.026
   9    1    2    7      0.026
   9    1    2    3    179.974
   7    2    3    4    179.974
   1    2    3    4      0.026
   5   12   14   15    179.974
  13   12   14   15    179.974