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6-Amino-4-chloro-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt
6-Amino-4-chloro-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt ID: B204040
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c12C(C(N)CCCc2cccc1Cl)O	
FORMULA: C11H14ClNO
MASS: 211.6880
EXACT MASS: 211.0763918
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5335     0.0000 
   C   3    0.5339     0.8816     0.0000 
   C   4    0.5333     0.9615     0.9241     0.0000 
   C   5    0.9572     0.5306     1.3969     1.1947     0.0000 
   O   6    1.0431     0.5282     1.2565     1.4889     0.6325     0.0000 
   N   7    1.4143     0.9000     1.7667     1.7192     0.5336     0.6096 
  Cl   8    0.9204     0.9933     0.5291     1.4073     1.5128     1.1416 
   C   9    1.0642     1.5937     0.9220     0.9209     1.9986     2.0774 
   C  10    1.1947     1.1964     1.7244     0.9572     0.9583     1.5584 
   C  11    0.9204     1.4310     1.0625     0.5318     1.7219     1.9554 
   C  12    0.9578     1.1958     1.4311     0.5310     1.1927     1.6749 
   C  13    0.9209     1.3784     0.5303     1.0642     1.8663     1.7852 
   C  14    1.1927     0.9573     1.7103     1.1927     0.5312     1.1636 

              N   7     Cl   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
  Cl   8    1.7371     0.0000 
   C   9    2.4772     1.4059     0.0000 
   C  10    1.4148     2.0796     1.8663     0.0000 
   C  11    2.2406     1.5916     0.5282     1.3967     0.0000 
   C  12    1.7169     1.8769     1.3774     0.5297     0.8816     0.0000 
   C  13    2.2762     0.9184     0.5333     1.9986     0.9184     1.5915 
   C  14    0.9019     1.9415     2.1004     0.5311     1.7090     0.9546 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    2.1004     0.0000 



ATOMIC CHARGES
   C   1    0.0157685179
   C   2    0.1921406627
   C   3    0.0557894390
   C   4   -0.0229280494
   C   5    0.1263363030
   O   6   -0.2167150661
   N   7   -0.1298639574
  Cl   8   -0.0825030546
   C   9    0.0005250325
   C  10    0.0062483005
   C  11   -0.0044473427
   C  12    0.0261880711
   C  13    0.0111344039
   C  14    0.0223267396


BOND ANGLES
   2    1    3   C3  Car  Car    111.369
   2    1    4   C3  Car  Car    128.661
   3    1    4  Car  Car  Car    119.970
   1    2    5  Car   C3   C3    128.180
   1    2    6  Car   C3   O3    158.459
   5    2    6   C3   C3   O3     73.362
   1    3    8  Car  Car   Cl    119.970
   1    3   13  Car  Car  Car    119.839
   8    3   13   Cl  Car  Car    120.191
   1    4   11  Car  Car  Car    119.578
   1    4   12  Car  Car   C3    128.316
  11    4   12  Car  Car   C3    112.106
   2    5    7   C3   C3   N3    115.496
   2    5   14   C3   C3   C3    128.721
   7    5   14   N3   C3   C3    115.784
  11    9   13  Car  Car  Car    119.797
  12   10   14   C3   C3   C3    128.293
   4   11    9  Car  Car  Car    120.625
   4   12   10  Car   C3   C3    128.957
   3   13    9  Car  Car  Car    120.191
   5   14   10   C3   C3   C3    128.872


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


CHIRAL ATOMS
   5   14   10   12      0.026
   5   14   10   12      0.026