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3-chloro-6-(4-methyl-3-nitrophenyl)pyridazine
3-chloro-6-(4-methyl-3-nitrophenyl)pyridazine
ID: BP-12029
Supplier:BroadPharm

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SMILES:c1c(c(cc(c1)c1nnc(cc1)Cl)[N+](=O)[O-])C	
FORMULA: C11H8ClN3O2
MASS: 249.6531
EXACT MASS: 249.0305042
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 
   C   7    1.5855     1.7980     1.5856     1.0375     0.5980     1.0375 
   N   8    2.0767     2.1614     1.7980     1.1980     1.0375     1.5859 
   N   9    2.6135     2.7475     2.3980     1.7980     1.5855     2.0767 
   C  10    2.7475     2.9980     2.7476     2.1614     1.7980     2.1614 
   C  11    2.3980     2.7476     2.6135     2.0767     1.5856     1.7980 
   C  12    1.7980     2.1614     2.0767     1.5859     1.0375     1.1980 
  Cl  13    3.3366     3.5958     3.3366     2.7455     2.3959     2.7455 
   C  14    1.0375     0.5979     1.0374     1.5854     1.7979     1.5855 
   N  15    1.5855     1.0374     0.5979     1.0374     1.5855     1.7979 
   O  16    2.0749     1.5839     1.0356     1.1969     1.7969     2.1599 
   O  17    1.7969     1.1969     1.0356     1.5839     2.0749     2.1599 

              C   7      N   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.6000     0.0000 
   N   9    1.0392     0.6000     0.0000 
   C  10    1.2000     1.0392     0.6000     0.0000 
   C  11    1.0392     1.2000     1.0392     0.6000     0.0000 
   C  12    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
  Cl  13    1.7979     1.5854     1.0374     0.5979     1.0374     1.5854 
   C  14    2.3959     2.7455     3.3366     3.5959     3.3366     2.7455 
   N  15    2.0749     2.1599     2.7462     3.1714     3.1141     2.6118 
   O  16    2.1594     2.0749     2.6121     3.1142     3.1711     2.7455 
   O  17    2.6099     2.7442     3.3353     3.7416     3.6443     3.1124 

             Cl  13      C  14      N  15      O  16      O  17
              -------------------------------------------------------
  Cl  13    0.0000 
   C  14    4.1938     0.0000 
   N  15    3.7415     1.1979     0.0000 
   O  16    3.6444     1.7958     0.5979     0.0000 
   O  17    4.3192     1.0374     0.5979     1.0356     0.0000 



ATOMIC CHARGES
   C   1    0.0018519622
   C   2    0.0474629960
   C   3    0.2859966850
   C   4    0.0764736341
   C   5    0.0254885866
   C   6    0.0016318584
   C   7    0.1031389240
   N   8   -0.1471797475
   N   9   -0.1363931728
   C  10    0.1598648668
   C  11    0.0341945459
   C  12    0.0234068405
  Cl  13   -0.0594388360
   C  14    0.0374664023
   N  15    0.0805794434
   O  16    0.0414706448
   O  17   -0.5760156337


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2   14  Car  Car   C3    120.004
   3    2   14  Car  Car   C3    119.995
   1    2    3  Car  Car  Car    120.001
   2    3   15  Car  Car  Ntr    120.001
   4    3   15  Car  Car  Ntr    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   6    5    7  Car  Car  Car    120.000
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car  Car    119.999
   1    6    5  Car  Car  Car    119.999
   5    7    8  Car  Car  Nar    120.000
   5    7   12  Car  Car  Car    119.999
   8    7   12  Nar  Car  Car    120.001
   7    8    9  Car  Nar  Nar    119.999
   8    9   10  Nar  Nar  Car    120.001
   9   10   11  Nar  Car  Car    120.001
   9   10   13  Nar  Car   Cl    119.996
  11   10   13  Car  Car   Cl    120.004
  10   11   12  Car  Car  Car    119.999
   7   12   11  Car  Car  Car    120.001
   3   15   16  Car  Ntr   O2    120.004
   3   15   17  Car  Ntr   O-    120.004
  16   15   17   O2  Ntr   O-    119.992


TORSION ANGLES
   7    5    6    1    179.974
   4    5    6    1      0.026
   5    6    1    2      0.026
   6    5    7    8    179.974
   6    5    7   12      0.026
   4    5    7    8      0.026
   4    5    7   12    179.974
   5    7    8    9    179.974
  12    7    8    9      0.026
   7    8    9   10      0.026
   8    9   10   11      0.026
   8    9   10   13    179.974
   9   10   11   12      0.026
  13   10   11   12    179.974
  10   11   12    7      0.026
  11   12    7    5    179.974
  11   12    7    8      0.026
   2    3   15   16    179.974
   2    3   15   17      0.026
   4    3   15   16      0.026
   4    3   15   17    179.974
   6    1    2   14    179.974
   6    1    2    3      0.026
  14    2    3   15      0.026
  14    2    3    4    179.974
   1    2    3   15    179.974
   1    2    3    4      0.026
  15    3    4    5    179.974
   2    3    4    5      0.026
   3    4    5    6      0.026
   3    4    5    7    179.974