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1-[2-(4-Chloromethyl-phenoxy)-ethyl]azepane
1-[2-(4-Chloromethyl-phenoxy)-ethyl]azepane ID: B187303
CAS:212771-30-7
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N1(CCOc2ccc(cc2)CCl)CCCCCC1	
FORMULA: C15H22ClNO
MASS: 267.7943
EXACT MASS: 267.1389920
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    2.6000     0.0000 
   C   3    3.9707     1.5008     0.0000 
   C   4    2.7049     0.7500     1.3000     0.0000 
   C   5    3.2720     0.7504     1.2993     1.2993     0.0000 
   C   6    3.4378     1.2993     0.7504     0.7504     1.5000     0.0000 
   C   7    3.9000     1.3000     0.7500     1.5008     0.7504     1.2993 
   O   8    1.9865     0.7504     2.2512     1.2993     1.3000     1.9849 
  Cl   9    4.9196     2.7052     1.2993     2.2512     2.5986     1.5008 
   C  10    0.7504     1.9849     3.4378     2.2492     2.6000     2.9996 
   C  11    1.3000     1.3000     2.7060     1.5008     1.9857     2.2512 
   C  12    0.7467     2.5917     3.7833     2.4833     3.3263     3.1567 
   C  13    0.7468     3.2669     4.6819     3.4339     3.8958     4.1731 
   C  14    4.6860     2.2512     0.7504     1.9857     1.9849     1.3000 
   C  15    1.3406     3.9385     5.3040     4.0256     4.5965     4.7450 
   C  16    1.3513     3.2542     4.3185     3.0336     4.0008     3.6375 
   C  17    1.6790     4.2056     5.4596     4.1601     4.9120     4.8338 
   C  18    1.6780     3.9344     5.0573     3.7655     4.6719     4.3849 

              C   7      O   8     Cl   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.9857     0.0000 
  Cl   9    1.9845     3.4384     0.0000 
   C  10    3.2711     1.3000     4.5004     0.0000 
   C  11    2.6000     0.7504     3.7521     0.7483     0.0000 
   C  12    3.8553     2.1466     4.5759     1.2337     1.3965     0.0000 
   C  13    4.5609     2.5958     5.6604     1.2958     1.9808     1.3487 
   C  14    1.2993     3.0017     0.7500     4.1770     3.4392     4.4498 
   C  15    5.2382     3.3000     6.2060     2.0076     2.6390     1.6740 
   C  16    4.4762     2.8723     4.9667     1.9645     2.1269     0.7495 
   C  17    5.4944     3.6492     6.2340     2.4242     2.9267     1.6788 
   C  18    5.1842     3.4814     5.7185     2.4042     2.7318     1.3463 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.4068     0.0000 
   C  15    0.7475     6.0111     0.0000 
   C  16    1.6913     4.9364     1.6839     0.0000 
   C  17    1.3538     6.1284     0.7499     1.3530     0.0000 
   C  18    1.6846     5.6845     1.3448     0.7523     0.7455     0.0000 




ATOMIC CHARGES
   N   1   -0.2695755313
   C   2    0.1386002841
   C   3   -0.0057262143
   C   4    0.0366144546
   C   5    0.0366144546
   C   6    0.0000754594
   C   7    0.0000754594
   O   8   -0.4739582974
  Cl   9   -0.1085310307
   C  10    0.1200332548
   C  11    0.2226466106
   C  12    0.0722023041
   C  13    0.0722023041
   C  14    0.1211201320
   C  15    0.0173289595
   C  16    0.0173289595
   C  17    0.0014742185
   C  18    0.0014742185


BOND ANGLES
  10    1   12   C3   N3   C3    110.990
  10    1   13   C3   N3   C3    119.876
  12    1   13   C3   N3   C3    129.134
   4    2    8  Car  Car   O3    119.982
   5    2    8  Car  Car   O3    120.037
   4    2    5  Car  Car  Car    119.982
   7    3   14  Car  Car   C3    119.982
   6    3    7  Car  Car  Car    119.982
   6    3   14  Car  Car   C3    120.037
   2    4    6  Car  Car  Car    119.982
   2    5    7  Car  Car  Car    120.037
   3    6    4  Car  Car  Car    120.037
   3    7    5  Car  Car  Car    119.982
   2    8   11  Car   O3   C3    120.037
   1   10   11   N3   C3   C3    120.315
   8   11   10   O3   C3   C3    120.315
   1   12   16   N3   C3   C3    129.161
   1   13   15   N3   C3   C3    127.585
   3   14    9  Car   C3   Cl    119.982
  13   15   17   C3   C3   C3    129.396
  12   16   18   C3   C3   C3    127.402
  15   17   18   C3   C3   C3    128.121
  16   18   17   C3   C3   C3    129.201


TORSION ANGLES
   4    2    8   11      0.026
   5    2    8   11    179.974
  14    3    7    5    179.974
   6    3    7    5      0.026
   6    4    2    8    179.974
   6    4    2    5      0.026
   7    5    2    8    179.974
   7    5    2    4      0.026
   3    6    4    2      0.026
   3    7    5    2      0.026
   2    8   11   10    179.974
  11   10    1   12      0.026
  11   10    1   13    179.974
   8   11   10    1    179.974
  16   12    1   10    179.974
  16   12    1   13      0.026
  15   13    1   10    179.974
  15   13    1   12      0.026
   9   14    3    7    179.974
   9   14    3    6      0.026
  17   15   13    1      0.026
  18   16   12    1      0.026
  18   17   15   13      0.026
  17   18   16   12      0.026
  15   17   18   16      0.026
   4    6    3    7      0.026
   4    6    3   14    179.974