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7-bromoquinazoline-2,4-diamine
7-bromoquinazoline-2,4-diamine
ID: BP-11975
CAS:137553-43-6
Supplier:BroadPharm

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SMILES:n1c(c2c(nc1N)cc(cc2)Br)N	
FORMULA: C8H7BrN4
MASS: 239.0720
EXACT MASS: 237.9854082
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6011     0.0000 
   C   3    1.0417     0.6010     0.0000 
   C   4    0.6000     1.0399     1.2021     0.0000 
   C   5    1.2021     1.0398     0.6000     1.0417     0.0000 
   N   6    1.0399     1.2000     1.0398     0.6011     0.6010     0.0000 
   C   7    1.7996     1.5863     1.0378     1.5870     0.5975     1.0375 
   C   8    1.5870     1.0375     0.5975     1.7996     1.0378     1.5863 
   N   9    1.0399     0.6000     1.0398     1.5879     1.5878     1.8000 
   N  10    1.0341     1.5831     1.7974     0.5953     1.5861     1.0375 
   C  11    2.1640     1.7995     1.1985     2.0792     1.0375     1.5869 
   C  12    2.0792     1.5869     1.0375     2.1640     1.1985     1.7995 
  Br  13    2.7461     2.3949     1.7939     2.6127     1.5821     2.0750 

              C   7      C   8      N   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.2000     0.0000 
   N   9    2.0776     1.1985     0.0000 
   N  10    2.0750     2.3949     2.0740     0.0000 
   C  11    0.6010     1.0398     2.1629     2.6126     0.0000 
   C  12    1.0398     0.6010     1.7995     2.7460     0.6000     0.0000 
  Br  13    1.0375     1.5831     2.7442     3.1125     0.5954     1.0341 

             Br  13
              -----------
  Br  13    0.0000 



ATOMIC CHARGES
   N   1   -0.1928334435
   C   2    0.1740031217
   C   3    0.0526449836
   C   4    0.2578164254
   C   5    0.0875432706
   N   6   -0.2109988699
   C   7    0.0259810879
   C   8    0.0048984564
   N   9   -0.1070533228
   N  10   -0.0860061856
   C  11    0.0360668714
   C  12    0.0068865990
  Br  13   -0.0489489941


BOND ANGLES
   2    1    4  Car  Nar  Car    119.939
   1    2    3  Nar  Car  Car    120.118
   1    2    9  Nar  Car  Npl    119.939
   3    2    9  Car  Car  Npl    119.944
   2    3    5  Car  Car  Car    119.944
   2    3    8  Car  Car  Car    119.917
   5    3    8  Car  Car  Car    120.140
   1    4    6  Nar  Car  Nar    119.939
   1    4   10  Nar  Car  Npl    119.795
   6    4   10  Nar  Car  Npl    120.266
   3    5    7  Car  Car  Car    120.140
   3    5    6  Car  Car  Nar    119.944
   6    5    7  Nar  Car  Car    119.917
   4    6    5  Car  Nar  Car    120.118
   5    7   11  Car  Car  Car    119.917
   3    8   12  Car  Car  Car    119.917
  12   11   13  Car  Car   Br    119.790
   7   11   12  Car  Car  Car    119.944
   7   11   13  Car  Car   Br    120.266
   8   12   11  Car  Car  Car    119.944


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