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6-Amino-2,4-difluoro-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt
6-Amino-2,4-difluoro-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt ID: B204049
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c12c(cc(cc1CCCC(C2O)N)F)F	
FORMULA: C11H13F2NO
MASS: 213.2238
EXACT MASS: 213.0965205
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5303     0.0000 
   C   3    0.5292     0.9184     0.0000 
   C   4    0.5336     0.8775     0.9579     0.0000 
   C   5    0.9208     0.5339     1.0620     1.3784     0.0000 
   C   6    0.9183     1.0625     0.5302     1.4285     0.9204     0.0000 
   C   7    1.0620     0.9205     0.9208     1.5915     0.5292     0.5338 
   C   8    0.9573     1.3928     1.1922     0.5306     1.8663     1.7186 
   F   9    0.9220     0.5333     1.4060     0.9917     0.9241     1.5958 
   O  10    1.0112     1.1664     1.4825     0.5306     1.7003     1.9287 
   N  11    1.4144     1.7627     1.7165     0.9000     2.2762     2.2375 
   F  12    1.5922     1.4060     1.4046     2.1213     0.9183     0.9208 
   C  13    0.9579     1.4285     0.5336     1.1958     1.5915     0.8775 
   C  14    1.1922     1.7186     0.9573     1.1927     1.9970     1.3928 
   C  15    1.1968     1.7103     1.1959     0.9605     2.1045     1.7090 

              C   7      C   8      F   9      O  10      N  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.9970     0.0000 
   F   9    1.4074     1.5106     0.0000 
   O  10    2.0165     0.7381     1.0135     0.0000 
   N  11    2.4753     0.5336     1.7334     0.7447     0.0000 
   F  12    0.5302     2.5228     1.8424     2.5362     3.0051     0.0000 
   C  13    1.3784     1.1927     1.8787     1.7138     1.7169     1.7970 
   C  14    1.8663     0.9542     2.0769     1.6322     1.4108     2.3131 
   C  15    2.1039     0.5330     1.9438     1.2700     0.9015     2.6002 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    0.5306     0.0000 
   C  15    0.9579     0.5292     0.0000 



ATOMIC CHARGES
   C   1    0.0328025813
   C   2    0.1404734544
   C   3   -0.0193465650
   C   4    0.1934817967
   C   5    0.0589795425
   C   6    0.0252848555
   C   7    0.1420525142
   C   8    0.1263837647
   F   9   -0.2043583306
   O  10   -0.2166664900
   N  11   -0.1298633068
   F  12   -0.2041070671
   C  13    0.0263060322
   C  14    0.0062498240
   C  15    0.0223273941


BOND ANGLES
   2    1    3  Car  Car  Car    120.197
   2    1    4  Car  Car   C3    111.149
   3    1    4  Car  Car   C3    128.655
   1    2    5  Car  Car  Car    119.834
   1    2    9  Car  Car    F    120.197
   5    2    9  Car  Car    F    119.970
   1    3    6  Car  Car  Car    120.187
   1    3   13  Car  Car   C3    128.655
   6    3   13  Car  Car   C3    111.158
   1    4    8  Car   C3   C3    128.186
   1    4   10  Car   C3   O3    143.673
   8    4   10   C3   C3   O3     88.141
   2    5    7  Car  Car  Car    119.970
   3    6    7  Car  Car  Car    119.852
   5    7   12  Car  Car    F    120.187
   5    7    6  Car  Car  Car    119.961
   6    7   12  Car  Car    F    119.852
   4    8   11   C3   C3   N3    115.496
   4    8   15   C3   C3   C3    129.118
  11    8   15   N3   C3   C3    115.386
   3   13   14  Car   C3   C3    128.186
  13   14   15   C3   C3   C3    129.317
   8   15   14   C3   C3   C3    127.882


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


CHIRAL ATOMS
   3    6    7   12    179.974
   3    6    7   12    179.974