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Products Information


ID: 1701407981
Supplier:Focus Synthesis LLC.

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SMILES:C12(C(C3(NO1)CCC3)CC2)N(O)C	
FORMULA: C9H16N2O2
MASS: 184.2355
EXACT MASS: 184.1211778
INTERATOMIC DISTANCES

              C   1      C   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8239     0.0000 
   O   3    0.8354     1.3425     0.0000 
   N   4    1.3446     1.3478     0.8243     0.0000 
   C   5    1.3443     0.8346     1.3442     0.8370     0.0000 
   C   6    0.8271     1.1708     1.6413     2.1485     1.9525     0.0000 
   N   7    0.8305     1.6541     1.0023     1.8019     2.0845     1.1481 
   C   8    1.1697     0.8319     1.9526     2.1540     1.6456     0.8270 
   O   9    1.5360     2.3276     1.2165     2.0002     2.5443     1.9736 
   C  10    1.9903     1.6043     1.6885     0.8874     0.7717     2.6859 
   C  11    1.9451     1.1975     2.1018     1.5692     0.7675     2.3536 
   C  12    2.4317     1.8157     2.3336     1.5964     1.0884     2.9841 
   C  13    1.4364     2.1774     1.8322     2.6134     2.7792     1.2097 

              N   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.8370     0.0000 
   O   9    0.8257     2.6405     0.0000 
   C  10    2.6118     2.4164     2.8853     0.0000 
   C  11    2.7495     1.7861     3.2837     1.0795     0.0000 
   C  12    3.1626     2.5089     3.5498     0.7633     0.7634     0.0000 
   C  13    0.8336     2.0362     1.3129     3.3830     3.3594     3.8674 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.1870592348
   C   2    0.0606628774
   O   3   -0.2539974389
   N   4   -0.0850742635
   C   5    0.0909390291
   C   6    0.0473406818
   N   7   -0.1074493281
   C   8    0.0092907527
   O   9   -0.1157729874
   C  10    0.0187547472
   C  11    0.0187547472
   C  12    0.0029396313
   C  13    0.1265523165


BOND ANGLES
   2    1    3   C3   C3   O3    108.006
   2    1    6   C3   C3   C3     90.331
   2    1    7   C3   C3  Nox    178.015
   3    1    6   O3   C3   C3    161.663
   3    1    7   O3   C3  Nox     73.980
   6    1    7   C3   C3  Nox     87.684
   1    2    5   C3   C3   C3    108.295
   1    2    8   C3   C3   C3     89.880
   5    2    8   C3   C3   C3    161.825
   1    3    4   C3   O3  Nox    108.216
   3    4    5   O3  Nox   C3    108.012
   2    5   10   C3   C3   C3    174.287
   2    5   11   C3   C3   C3     96.644
   2    5    4   C3   C3  Nox    107.471
  10    5   11   C3   C3   C3     89.069
   4    5   10  Nox   C3   C3     66.816
   4    5   11  Nox   C3   C3    155.884
   1    6    8   C3   C3   C3     90.005
   1    7    9   C3  Nox   O3    136.062
   1    7   13   C3  Nox   C3    119.344
   9    7   13   O3  Nox   C3    104.594
   2    8    6   C3   C3   C3     89.784
   5   10   12   C3   C3   C3     90.312
   5   11   12   C3   C3   C3     90.620
  10   12   11   C3   C3   C3     90.000


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


CHIRAL ATOMS
  11   12   10    5      0.026
  11   12   10    5      0.026