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3-Amino-1-isobutyl-1,3-dihydro-indol-2-one 1HCl salt
3-Amino-1-isobutyl-1,3-dihydro-indol-2-one 1HCl salt ID: B204133
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N1(C(=O)C(c2c1cccc2)N)CC(C)C	
FORMULA: C12H16N2O
MASS: 204.2682
EXACT MASS: 204.1262631
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.4442     0.0000 
   C   3    0.4427     0.7181     0.0000 
   C   4    0.7159     0.7181     0.4417     0.0000 
   C   5    0.7167     0.4442     0.7159     0.4427     0.0000 
   C   6    0.5351     0.8665     0.8785     1.2384     1.2340     0.0000 
   O   7    0.8538     0.5125     1.2160     1.2160     0.8539     1.0483 
   N   8    1.1792     0.8327     1.1609     0.7913     0.4691     1.6811 
   C   9    1.1343     1.1544     0.7654     0.4423     0.8084     1.6333 
   C  10    0.8084     1.1544     0.4423     0.7654     1.1343     1.0696 
   C  11    0.7663     0.9507     1.1751     1.4789     1.3767     0.3536 
   C  12    0.9129     0.8384     1.3542     1.5242     1.2758     0.7764 
   C  13    1.2650     1.4577     1.6471     1.9809     1.8882     0.7706 
   C  14    1.3212     1.4667     0.8848     0.7667     1.1954     1.7440 
   C  15    1.1954     1.4667     0.7667     0.8848     1.3212     1.5099 

              O   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    1.0595     0.0000 
   C   9    1.6397     0.9788     0.0000 
   C  10    1.6397     1.5494     0.8833     0.0000 
   C  11    0.9450     1.7817     1.9004     1.4140     0.0000 
   C  12    0.5663     1.5830     1.9666     1.6995     0.5098     0.0000 
   C  13    1.3709     2.2844     2.3930     1.8179     0.5124     0.8275 
   C  14    1.9749     1.4187     0.4424     0.7654     2.0571     2.2189 
   C  15    1.9749     1.6535     0.7654     0.4424     1.8508     2.1057 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    2.5140     0.0000 
   C  15    2.2603     0.4417     0.0000 



ATOMIC CHARGES
   N   1   -0.2574481738
   C   2    0.2510565702
   C   3    0.0516743885
   C   4    0.0175115640
   C   5    0.1915050888
   C   6    0.0981760175
   O   7   -0.2726094680
   N   8   -0.1181849459
   C   9   -0.0011643714
   C  10    0.0146378762
   C  11    0.0202305934
   C  12    0.0017688041
   C  13    0.0017688041
   C  14   -0.0001831433
   C  15    0.0012603954


BOND ANGLES
   2    1    3   C2  Nam  Car    108.132
   2    1    6   C2  Nam   C3    124.207
   3    1    6  Car  Nam   C3    127.661
   1    2    5  Nam   C2   C3    107.553
   1    2    7  Nam   C2   O2    126.227
   5    2    7   C3   C2   O2    126.220
   1    3    4  Nam  Car  Car    108.095
   1    3   10  Nam  Car  Car    131.961
   4    3   10  Car  Car  Car    119.944
   3    4    9  Car  Car  Car    119.944
   3    4    5  Car  Car   C3    108.095
   5    4    9   C3  Car  Car    131.961
   2    5    8   C2   C3   N3    131.471
   2    5    4   C2   C3  Car    108.125
   4    5    8  Car   C3   N3    120.404
   1    6   11  Nam   C3   C3    117.696
   4    9   14  Car  Car  Car    120.118
   3   10   15  Car  Car  Car    120.118
   6   11   12   C3   C3   C3    127.196
   6   11   13   C3   C3   C3    124.700
  12   11   13   C3   C3   C3    108.104
   9   14   15  Car  Car  Car    119.938
  10   15   14  Car  Car  Car    119.938


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


CHIRAL ATOMS
  10   15   14    9      0.026