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8-Amino-9-hydroxy-6,7,8,9-tetrahydro-5H-benzocycloheptene-2-carbonitrile 1HCl salt
8-Amino-9-hydroxy-6,7,8,9-tetrahydro-5H-benzocycloheptene-2-carbonitrile 1HCl salt ID: B204056
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(ccc2c(c1)C(C(CCC2)N)O)C#N	
FORMULA: C12H14N2O
MASS: 202.2524
EXACT MASS: 202.1106131
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5315     0.0000 
   C   3    0.9205     0.5315     0.0000 
   C   4    1.0630     0.9206     0.5315     0.0000 
   C   5    0.9206     1.0630     0.9205     0.5315     0.0000 
   C   6    0.5315     0.9206     1.0630     0.9206     0.5315     0.0000 
   C   7    1.5905     1.3766     0.8783     0.5315     0.9577     1.4286 
   C   8    1.9982     1.8665     1.3950     0.9577     1.1942     1.7217 
   C   9    2.1018     2.1018     1.7093     1.1943     1.1942     1.7093 
   C  10    1.8665     1.9982     1.7216     1.1942     0.9577     1.3950 
   C  11    1.3766     1.5905     1.4286     0.9577     0.5315     0.8783 
   N  12    2.2743     2.4745     2.2383     1.7165     1.4127     1.7632 
   O  13    1.4848     1.8412     1.8124     1.4124     0.8998     0.9563 
   C  14    0.5323     0.9213     1.4070     1.5954     1.4070     0.9213 
   N  15    1.0273     1.2731     1.8002     2.0725     1.9312     1.4525 

              C   7      C   8      C   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5315     0.0000 
   C   9    0.9578     0.5315     0.0000 
   C  10    1.1943     0.9577     0.5314     0.0000 
   C  11    1.1943     1.1943     0.9577     0.5315     0.0000 
   N  12    1.7166     1.4127     0.9001     0.5316     0.9001     0.0000 
   O  13    1.7163     1.7163     1.4124     0.8999     0.5312     0.9926 
   C  14    2.1224     2.5263     2.6009     2.3159     1.7983     2.6714 
   N  15    2.5876     3.0206     3.1227     2.8470     2.3292     3.1985 

              O  13      C  14      N  15
              ---------------------------------
   O  13    0.0000 
   C  14    1.7773     0.0000 
   N  15    2.2857     0.5312     0.0000 



ATOMIC CHARGES
   C   1    0.0681927207
   C   2    0.0099357218
   C   3   -0.0038117528
   C   4   -0.0237015306
   C   5    0.0058494809
   C   6    0.0081721266
   C   7    0.0261617937
   C   8    0.0062479557
   C   9    0.0223263571
   C  10    0.1263084087
   C  11    0.1913536186
   N  12   -0.1298643399
   O  13   -0.2167436154
   C  14    0.1004038353
   N  15   -0.1908307803


BOND ANGLES
   6    1   14  Car  Car   C1    119.992
   2    1    6  Car  Car  Car    120.004
   2    1   14  Car  Car   C1    120.004
   1    2    3  Car  Car  Car    119.995
   2    3    4  Car  Car  Car    120.010
   3    4    5  Car  Car  Car    119.995
   3    4    7  Car  Car   C3    111.429
   5    4    7  Car  Car   C3    128.576
   4    5    6  Car  Car  Car    120.004
   4    5   11  Car  Car   C3    128.576
   6    5   11  Car  Car   C3    111.420
   1    6    5  Car  Car  Car    119.991
   4    7    8  Car   C3   C3    128.565
   7    8    9   C3   C3   C3    128.571
   8    9   10   C3   C3   C3    128.572
   9   10   11   C3   C3   C3    128.576
   9   10   12   C3   C3   N3    115.715
  11   10   12   C3   C3   N3    115.709
   5   11   10  Car   C3   C3    128.565
  10   11   13   C3   C3   O3    115.716
   5   11   13  Car   C3   O3    115.719
   1   14   15  Car   C1   N1    149.996


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


CHIRAL ATOMS
  14    1    2    3    179.974
  14    1    2    3    179.974