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3-Amino-5-bromo-1-isobutyl-1,3-dihydro-indol-2-one 1HCl salt
3-Amino-5-bromo-1-isobutyl-1,3-dihydro-indol-2-one 1HCl salt ID: B204153
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N1(C(=O)C(c2c1ccc(c2)Br)N)CC(C)C	
FORMULA: C12H15BrN2O
MASS: 283.1643
EXACT MASS: 282.0367751
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.4418     0.0000 
   C   3    0.7193     0.7154     0.0000 
   C   4    0.4427     0.7141     0.4459     0.0000 
   C   5    0.7167     0.4417     0.4414     0.7159     0.0000 
   C   6    0.5350     0.8661     1.2420     0.8784     1.2339     0.0000 
   C   7    0.8085     1.1507     0.7691     0.4424     1.1343     1.0696 
   C   8    1.1373     1.1522     0.4424     0.7691     0.8089     1.6367 
   O   9    0.8539     0.5167     1.2168     1.2160     0.8538     1.0483 
   N  10    1.1831     0.8367     0.7886     1.1628     0.4723     1.6854 
   C  11    1.3231     1.4632     0.7667     0.8869     1.1950     1.7466 
   C  12    1.1954     1.4626     0.8869     0.7667     1.3212     1.5098 
  Br  13    1.8516     1.9562     1.2420     1.4187     1.6340     2.2785 
   C  14    0.7662     0.9519     1.4820     1.1751     1.3766     0.3536 
   C  15    1.2616     1.4553     1.9809     1.6441     1.8843     0.7678 
   C  16    0.9088     0.8385     1.5228     1.3501     1.2729     0.7725 

              C   7      C   8      O   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8875     0.0000 
   O   9    1.6398     1.6409     0.0000 
   N  10    1.5505     0.9750     1.0654     0.0000 
   C  11    0.7690     0.4423     1.9754     1.4149     0.0000 
   C  12    0.4423     0.7690     1.9749     1.6529     0.4459     0.0000 
  Br  13    1.2713     0.8250     2.4576     1.7453     0.5328     0.8683 
   C  14    1.4141     1.9034     0.9450     1.7867     2.0594     1.8508 
   C  15    1.8158     2.3930     1.3668     2.2856     2.5139     2.2581 
   C  16    1.6954     1.9652     0.5655     1.5866     2.2165     2.1016 

             Br  13      C  14      C  15      C  16
              --------------------------------------------
  Br  13    0.0000 
   C  14    2.5921     0.0000 
   C  15    3.0454     0.5087     0.0000 
   C  16    2.7361     0.5067     0.8227     0.0000 



ATOMIC CHARGES
   N   1   -0.2574477827
   C   2    0.2510567809
   C   3    0.0180009960
   C   4    0.0517052207
   C   5    0.1915203659
   C   6    0.0981760193
   C   7    0.0151430137
   C   8    0.0055318018
   O   9   -0.2726094671
   N  10   -0.1181847350
   C  11    0.0343909306
   C  12    0.0079559333
  Br  13   -0.0490072790
   C  14    0.0202305934
   C  15    0.0017688041
   C  16    0.0017688041


BOND ANGLES
   2    1    4   C2  Nam  Car    107.685
   2    1    6   C2  Nam   C3    124.650
   4    1    6  Car  Nam   C3    127.665
   1    2    5  Nam   C2   C3    108.432
   1    2    9  Nam   C2   O2    125.780
   5    2    9   C3   C2   O2    125.788
   4    3    8  Car  Car  Car    119.938
   4    3    5  Car  Car   C3    107.577
   5    3    8   C3  Car  Car    132.485
   1    4    3  Nam  Car  Car    108.095
   3    4    7  Car  Car  Car    119.938
   1    4    7  Nam  Car  Car    131.967
   2    5   10   C2   C3   N3    132.510
   2    5    3   C2   C3  Car    108.211
   3    5   10  Car   C3   N3    119.280
   1    6   14  Nam   C3   C3    117.700
   4    7   12  Car  Car  Car    120.118
   3    8   11  Car  Car  Car    120.118
   8   11   13  Car  Car   Br    115.253
   8   11   12  Car  Car  Car    119.944
  12   11   13  Car  Car   Br    124.803
   7   12   11  Car  Car  Car    119.944
   6   14   15   C3   C3   C3    124.897
   6   14   16   C3   C3   C3    126.870
  15   14   16   C3   C3   C3    108.233


TORSION ANGLES
   5    2    1    4      0.026
   5    2    1    6    179.974
   9    2    1    4    179.974
   9    2    1    6      0.026
   8    3    4    1    179.974
   8    3    4    7      0.026
   5    3    4    1      0.026
   5    3    4    7    179.974
   3    4    1    2      0.026
   3    4    1    6    179.974
   7    4    1    2    179.974
   7    4    1    6      0.026
  10    5    2    1    179.974
  10    5    2    9      0.026
   3    5    2    1      0.026
   3    5    2    9    179.974
  14    6    1    2      0.026
  14    6    1    4    179.974
  12    7    4    3      0.026
  12    7    4    1    179.974
  11    8    3    4      0.026
  11    8    3    5    179.974
  13   11    8    3    179.974
  12   11    8    3      0.026
  11   12    7    4      0.026
  15   14    6    1    179.974
  16   14    6    1      0.026
   4    3    5    2      0.026
   4    3    5   10    179.974
   8    3    5    2    179.974
   8    3    5   10      0.026
   7   12   11    8      0.026
   7   12   11   13    179.974


CHIRAL ATOMS
   7   12   11   13    179.974