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Products Information


ID: 1701407968
Supplier:Focus Synthesis LLC.

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SMILES:N(Cc1cc(Br)ccc1)(C1CCC1)C1CCC1.Cl	
FORMULA: C15H21BrClN
MASS: 330.6909
EXACT MASS: 329.0545894
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.8279     0.0000 
   C   3    0.8208     1.5227     0.0000 
   C   4    0.8179     1.4190     1.3084     0.0000 
   C   5    1.3011     0.8042     2.1163     1.4451     0.0000 
   C   6    1.6202     1.5042     2.4013     1.2910     0.8277     0.0000 
   C   7    2.4357     2.2108     3.2211     2.0711     1.4260     0.8197 
  Br   8    2.9830     2.9209     3.7008     2.4306     2.1795     1.4231 
  Cl   9    1.4620     2.2404     1.4101     0.9338     2.3776     2.1467 
   C  10    2.7228     2.0795     3.5300     2.7876     1.4260     1.6470 
   C  11    1.9958     2.6456     1.1750     2.3566     3.2880     3.5512 
   C  12    1.9736     2.3969     2.4284     1.1701     2.0505     1.3821 
   C  13    2.0280     1.3041     2.8045     2.2699     0.8251     1.4263 
   C  14    1.4260     1.6493     2.0891     0.8150     1.2330     0.6370 
   C  15    1.5288     2.3148     0.8309     1.6512     2.8095     2.9168 
   C  16    1.5833     2.2448     1.7871     0.8259     2.1894     1.7867 
   C  17    1.5298     2.0000     0.8309     2.1351     2.7295     3.1500 
   C  18    2.8976     2.4435     3.7164     2.7219     1.6566     1.4362 
   H  19    0.7489     1.5764     0.6362     0.7669     1.9413     2.0093 

              C   7     Br   8     Cl   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
  Br   8    0.8237     0.0000 
  Cl   9    2.8527     3.0229     0.0000 
   C  10    1.4252     2.1769     3.7108     0.0000 
   C  11    4.3685     4.7872     2.0313     4.6934     0.0000 
   C  12    1.7844     1.7140     1.3782     3.0045     3.3342     0.0000 
   C  13    1.6402     2.4639     3.2017     0.8157     3.9469     2.7844 
   C  14    1.3011     1.6187     1.5544     2.2815     3.1703     0.8176 
   C  15    3.7167     4.0579     1.2076     4.2354     0.8250     2.5346 
   C  16    2.4139     2.5045     0.5509     3.4150     2.5553     0.8299 
   C  17    3.9644     4.4963     2.1570     4.0794     0.8191     3.2581 
   C  18    0.8338     1.4314     3.5786     0.8219     4.8899     2.6075 
   H  19    2.8135     3.1972     0.8208     3.3602     1.5903     1.8124 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.9790     0.0000 
   C  15    3.5569     2.4600     0.0000 
   C  16    3.0057     1.1551     1.7388     0.0000 
   C  17    3.2963     2.8984     1.1625     2.5899     0.0000 
   C  18    1.4231     2.0349     4.3170     3.1840     4.3792     0.0000 
   H  19    2.7245     1.5816     0.9086     1.1516     1.4531     3.4098 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   N   1   -0.2715835949
   C   2    0.0990821546
   C   3    0.0577489925
   C   4    0.0577489925
   C   5   -0.0056530133
   C   6    0.0037787276
   C   7    0.0342963607
  Br   8   -0.0490084852
  Cl   9   -0.1453996612
   C  10    0.0002264387
   C  11    0.0027628095
   C  12    0.0027628095
   C  13   -0.0028864773
   C  14    0.0160118966
   C  15    0.0160118966
   C  16    0.0160118966
   C  17    0.0160118966
   C  18    0.0066766988
   H  19    0.1453996612


BOND ANGLES
   2    1    3   C3   N3   C3    134.912
   2    1    4   C3   N3   C3    119.125
   3    1    4   C3   N3   C3    105.962
   1    2    5   N3   C3  Car    105.720
   1    3   15   N3   C3   C3    135.516
   1    3   17   N3   C3   C3    135.703
  15    3   17   C3   C3   C3     88.781
   1    4   14   N3   C3   C3    121.696
   1    4   16   N3   C3   C3    148.817
  14    4   16   C3   C3   C3     89.487
   2    5    6   C3  Car  Car    134.361
   2    5   13   C3  Car  Car    106.335
   6    5   13  Car  Car  Car    119.304
   5    6    7  Car  Car  Car    119.900
   6    7    8  Car  Car   Br    119.975
   6    7   18  Car  Car  Car    120.583
   8    7   18   Br  Car  Car    119.442
  13   10   18  Car  Car  Car    120.685
  15   11   17   C3   C3   C3     89.997
  14   12   16   C3   C3   C3     89.027
   5   13   10  Car  Car  Car    120.719
   4   14   12   C3   C3   C3     91.564
   3   15   11   C3   C3   C3     90.402
   4   16   12   C3   C3   C3     89.922
   3   17   11   C3   C3   C3     90.820
   7   18   10  Car  Car  Car    118.809


TORSION ANGLES
   5    2    1    3    179.974
   5    2    1    4      0.026
  15    3    1    2    179.974
  15    3    1    4      0.026
  17    3    1    2      0.026
  17    3    1    4    179.974
  14    4    1    2      0.026
  14    4    1    3    179.974
  16    4    1    2    179.974
  16    4    1    3      0.026
   6    5    2    1      0.026
  13    5    2    1    179.974
   7    6    5    2    179.974
   7    6    5   13      0.026
   8    7    6    5    179.974
  18    7    6    5      0.026
  18   10   13    5      0.026
  17   11   15    3      0.026
  14   12   16    4      0.026
  10   13    5    2    179.974
  10   13    5    6      0.026
  12   14    4    1    179.974
  12   14    4   16      0.026
  11   15    3    1    179.974
  11   15    3   17      0.026
  12   16    4    1    179.974
  12   16    4   14      0.026
  11   17    3    1    179.974
  11   17    3   15      0.026
   7   18   10   13      0.026
  16   12   14    4      0.026
   3   17   11   15      0.026
  10   18    7    6      0.026
  10   18    7    8    179.974