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Products Information


ID: 1701407965
Supplier:Focus Synthesis LLC.

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SMILES:n1(c2c(nc1)cc(cn2)Br)C1CC1	
FORMULA: C9H8BrN3
MASS: 238.0839
EXACT MASS: 236.9901593
INTERATOMIC DISTANCES

              N   1      C   2      C   3      N   4      C   5      N   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.8180     0.0000 
   C   3    0.8983     1.2552     0.0000 
   N   4    1.4658     1.3215     0.8274     0.0000 
   C   5    1.4301     0.8337     1.3067     0.8263     0.0000 
   N   6    1.4340     0.8324     2.0731     2.1109     1.4384     0.0000 
   C   7    0.8333     1.5258     1.5764     2.2715     2.2463     1.8364 
   C   8    1.5925     2.1200     2.3932     3.0572     2.9199     2.1374 
   C   9    1.5962     2.3384     2.1536     2.9362     3.0264     2.6199 
   C  10    2.1898     1.4421     2.1371     1.5335     0.8345     1.6549 
   C  11    2.1854     1.4382     2.6685     2.4708     1.6624     0.8216 
   C  12    2.4804     1.6624     2.6932     2.2453     1.4382     1.4322 
  Br  13    3.3077     2.4897     3.4847     2.9576     2.1944     2.1871 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8194     0.0000 
   C   9    0.8165     0.8220     0.0000 
   C  10    2.9621     3.5466     3.7679     0.0000 
   C  11    2.6568     2.9288     3.4411     1.4359     0.0000 
   C  12    3.1267     3.5509     3.9411     0.8237     0.8337     0.0000 
  Br  13    3.9421     4.3244     4.7535     1.4299     1.4379     0.8273 

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



ATOMIC CHARGES
   N   1   -0.2963522577
   C   2    0.1627258445
   C   3    0.1796138235
   N   4   -0.2222933391
   C   5    0.1175792372
   N   6   -0.2246379591
   C   7    0.0884861656
   C   8    0.0245805401
   C   9    0.0245805401
   C  10    0.0304731667
   C  11    0.1072573060
   C  12    0.0553173313
  Br  13   -0.0473303992


BOND ANGLES
   2    1    3  Car  Nar  Car     93.879
   2    1    7  Car  Nar   C3    135.040
   3    1    7  Car  Nar   C3    131.081
   1    2    5  Nar  Car  Car    119.959
   1    2    6  Nar  Car  Nar    120.652
   5    2    6  Car  Car  Nar    119.389
   1    3    4  Nar  Car  Nar    116.240
   3    4    5  Car  Nar  Car    104.408
   2    5   10  Car  Car  Car    119.640
   2    5    4  Car  Car  Nar    105.513
   4    5   10  Nar  Car  Car    134.847
   2    6   11  Car  Nar  Car    120.798
   1    7    8  Nar   C3   C3    148.975
   1    7    9  Nar   C3   C3    150.700
   8    7    9   C3   C3   C3     60.324
   7    8    9   C3   C3   C3     59.664
   7    9    8   C3   C3   C3     60.011
   5   10   12  Car  Car  Car    120.293
   6   11   12  Nar  Car  Car    119.813
  11   12   13  Car  Car   Br    119.924
  10   12   11  Car  Car  Car    120.067
  10   12   13  Car  Car   Br    120.009


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