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3-oxa-2-azabicyclo[2.2.2]oct-5-ene hydrochloride
3-oxa-2-azabicyclo[2.2.2]oct-5-ene hydrochloride ID: AN-40201
CAS:56239-25-9
Supplier:AN PharmaTech Co Ltd

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SMILES:Cl.O1NC2CCC1C=C2	12649882
FORMULA: C6H10ClNO
MASS: 147.6027
EXACT MASS: 147.0450916
INTERATOMIC DISTANCES

             Cl   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    6.6899     0.0000 
   N   3    5.7114     1.0000     0.0000 
   C   4    5.8672     2.1010     1.9829     0.0000 
   C   5    7.6227     3.4642     3.8102     2.0613     0.0000 
   C   6    8.1540     3.0484     3.6365     2.3173     1.0000     0.0000 
   C   7    6.8612     1.9829     2.3344     1.0000     1.4998     1.3987 
   C   8    4.8889     4.0089     3.5722     2.0000     2.9139     3.6894 
   C   9    5.8412     4.3362     4.1117     2.2360     2.3173     3.2390 
   H  10    5.2623     2.2103     1.7969     0.6200     2.6378     2.9373 
   H  11    8.1733     3.9988     4.4037     2.6811     0.6199     1.1714 
   H  12    7.3535     3.8411     4.0511     2.1466     0.6200     1.6199 
   H  13    8.4382     2.8317     3.5588     2.5724     1.6145     0.6201 
   H  14    8.6951     3.6335     4.2523     2.9002     1.2205     0.6199 
   H  15    6.2514     1.8301     1.9165     0.4364     1.9245     2.0045 
   H  16    4.3376     4.3736     3.8181     2.4775     3.5339     4.2996 
   H  17    6.1910     4.9144     4.7246     2.8220     2.5461     3.5259 
   H  18    5.4074     1.5038     0.6201     2.5034     4.4054     4.2561 
   H  19    1.0000     6.3162     5.3176     5.8090     7.7059     8.1260 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.7979     0.0000 
   C   9    2.7228     1.0000     0.0000 
   H  10    1.5996     1.8131     2.3237     0.0000 
   H  11    2.0746     3.3845     2.6635     3.2543     0.0000 
   H  12    1.8623     2.5240     1.7960     2.6440     0.8725     0.0000 
   H  13    1.5774     4.1597     3.7938     3.1770     1.7612     2.2341 
   H  14    2.0124     4.1066     3.5367     3.5192     1.0466     1.7789 
   H  15    0.6199     2.4091     2.5437     0.9907     2.5361     2.1352 
   H  16    3.3476     0.6200     1.5037     2.1674     4.0002     3.1361 
   H  17    3.2111     1.5190     0.6200     2.9410     2.7640     1.9528 
   H  18    2.9431     3.8853     4.5257     2.2078     5.0052     4.6170 
   H  19    6.7734     5.1659     6.1566     5.1895     8.2879     7.5124 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.9134     0.0000 
   H  15    2.1926     2.6098     0.0000 
   H  16    4.7562     4.7251     2.9055     0.0000 
   H  17    4.1155     3.7313     3.1008     1.9000     0.0000 
   H  18    4.1744     4.8722     2.4930     4.0459     5.1448     0.0000 
   H  19    8.3417     8.6992     6.1537     4.6819     6.5797     4.9271 

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



ATOMIC CHARGES
  Cl   1   -0.1453996612
   O   2   -0.2918095608
   N   3   -0.1937608134
   C   4    0.0511081263
   C   5   -0.0291326327
   C   6   -0.0192951479
   C   7    0.0982950336
   C   8   -0.0665253786
   C   9   -0.0561109425
   H  10    0.0526641043
   H  11    0.0284929058
   H  12    0.0284929058
   H  13    0.0294504152
   H  14    0.0294504152
   H  15    0.0660538005
   H  16    0.0585889229
   H  17    0.0595548451
   H  18    0.1544830014
   H  19    0.1453996612


BOND ANGLES
   3    2    7  Nox   O3   C3     97.500
   2    3    4   O3  Nox   C3     82.500
   2    3   18   O3  Nox   HC    135.004
   4    3   18   C3  Nox   HC    142.496
   3    4    5  Nox   C3   C3    140.817
   3    4    8  Nox   C3   C2    127.500
   3    4   10  Nox   C3   HC     63.747
   5    4    8   C3   C3   C2     91.683
   5    4   10   C3   C3   HC    155.436
   8    4   10   C2   C3   HC     63.754
   4    5    6   C3   C3   C3     91.683
   4    5   11   C3   C3   HC    178.879
   4    5   12   C3   C3   HC     89.434
   6    5   11   C3   C3   HC     89.438
   6    5   12   C3   C3   HC    178.883
  11    5   12   HC   C3   HC     89.445
   5    6    7   C3   C3   C3     75.364
   5    6   13   C3   C3   HC    170.237
   5    6   14   C3   C3   HC     94.878
   7    6   13   C3   C3   HC     94.873
   7    6   14   C3   C3   HC    170.242
  13    6   14   HC   C3   HC     94.884
   2    7    6   O3   C3   C3    127.864
   2    7    9   O3   C3   C2    133.676
   2    7   15   O3   C3   HC     66.836
   6    7    9   C3   C3   C2     98.461
   6    7   15   C3   C3   HC    165.301
   9    7   15   C2   C3   HC     66.840
   4    8    9   C3   C2   C2     90.000
   4    8   16   C3   C2   HC    135.003
   9    8   16   C2   C2   HC    134.997
   7    9    8   C3   C2   C2     83.825
   7    9   17   C3   C2   HC    138.087
   8    9   17   C2   C2   HC    138.088


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


CHIRAL ATOMS
  16    8    9   17      0.026
  16    8    9   17      0.026