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6-Amino-4-bromo-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt
6-Amino-4-bromo-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt ID: B204041
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c12C(C(N)CCCc2cccc1Br)O	
FORMULA: C11H14BrNO
MASS: 256.1390
EXACT MASS: 255.0258761
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    0.5303     0.8775     0.0000 
   C   4    0.5292     0.9578     0.9185     0.0000 
   C   5    0.9613     0.5347     1.3970     1.1954     0.0000 
   O   6    1.0111     0.5306     1.1664     1.4824     0.7403     0.0000 
   N   7    1.4143     0.9000     1.7627     1.7164     0.5310     0.7447 
  Br   8    0.9184     0.9897     0.5291     1.4021     1.5129     1.0137 
   C   9    1.0621     1.5915     0.9205     0.9209     2.0009     2.0165 
   C  10    1.1980     1.1982     1.7244     0.9622     0.9583     1.6371 
   C  11    0.9184     1.4285     1.0625     0.5303     1.7220     1.9287 
   C  12    0.9578     1.1958     1.4285     0.5335     1.1946     1.7138 
   C  13    0.9209     1.3784     0.5339     1.0621     1.8705     1.7003 
   C  14    1.1967     0.9605     1.7103     1.1958     0.5311     1.2700 

              N   7     Br   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
  Br   8    1.7330     0.0000 
   C   9    2.4753     1.4034     0.0000 
   C  10    1.4138     2.0797     1.8710     0.0000 
   C  11    2.2375     1.5916     0.5338     1.3968     0.0000 
   C  12    1.7169     1.8750     1.3784     0.5338     0.8775     0.0000 
   C  13    2.2762     0.9204     0.5292     2.0025     0.9204     1.5915 
   C  14    0.9015     1.9415     2.1039     0.5311     1.7090     0.9579 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    2.1045     0.0000 



ATOMIC CHARGES
   C   1    0.0114094631
   C   2    0.1918049799
   C   3    0.0326906502
   C   4   -0.0232664141
   C   5    0.1263245403
   O   6   -0.2167271037
   N   7   -0.1298641179
  Br   8   -0.0492567447
   C   9    0.0001647880
   C  10    0.0062481554
   C  11   -0.0044694334
   C  12    0.0261768870
   C  13    0.0064377708
   C  14    0.0223265791


BOND ANGLES
   2    1    3   C3  Car  Car    111.147
   2    1    4   C3  Car  Car    128.661
   3    1    4  Car  Car  Car    120.191
   1    2    5  Car   C3   C3    128.282
   1    2    6  Car   C3   O3    143.680
   5    2    6   C3   C3   O3     88.038
   1    3    8  Car  Car   Br    120.191
   1    3   13  Car  Car  Car    119.839
   8    3   13   Br  Car  Car    119.970
   1    4   11  Car  Car  Car    120.182
   1    4   12  Car  Car   C3    128.661
  11    4   12  Car  Car   C3    111.157
   2    5    7   C3   C3   N3    115.244
   2    5   14   C3   C3   C3    128.608
   7    5   14   N3   C3   C3    116.147
  11    9   13  Car  Car  Car    119.961
  12   10   14   C3   C3   C3    128.184
   4   11    9  Car  Car  Car    119.858
   4   12   10  Car   C3   C3    128.711
   3   13    9  Car  Car  Car    119.970
   5   14   10   C3   C3   C3    128.891


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