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1-Allyl-3-amino-1,3-dihydro-indol-2-one 1HCl salt
1-Allyl-3-amino-1,3-dihydro-indol-2-one 1HCl salt ID: B204135
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N1(C(=O)C(c2c1cccc2)N)CC=C	
FORMULA: C11H12N2O
MASS: 188.2258
EXACT MASS: 188.0949630
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.4442     0.0000 
   C   3    0.7159     0.7181     0.0000 
   C   4    0.4427     0.7181     0.4417     0.0000 
   C   5    0.7167     0.4442     0.4427     0.7159     0.0000 
   O   6    0.9301     0.5958     1.2980     1.2980     0.9301     0.0000 
   C   7    0.4825     0.8304     1.1819     0.8196     1.1872     1.0924 
   N   8    1.1792     0.8326     0.7913     1.1609     0.4691     1.1144 
   C   9    0.8196     1.0030     1.5327     1.2258     1.4302     1.0043 
   C  10    1.2216     1.4428     1.9368     1.5892     1.8658     1.4018 
   C  11    1.1343     1.1545     0.4424     0.7654     0.8085     1.7202 
   C  12    0.8085     1.1545     0.7654     0.4424     1.1343     1.7202 
   C  13    1.3212     1.4667     0.7667     0.8848     1.1954     2.0577 
   C  14    1.1954     1.4667     0.8848     0.7667     1.3212     2.0577 

              C   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    1.6379     0.0000 
   C   9    0.4427     1.8332     0.0000 
   C  10    0.7696     2.2737     0.4406     0.0000 
   C  11    1.5750     0.9789     1.9536     2.3419     0.0000 
   C  12    1.0152     1.5495     1.4572     1.7417     0.8833     0.0000 
   C  13    1.6855     1.4187     2.1067     2.4482     0.4423     0.7654 
   C  14    1.4545     1.6535     1.8952     2.1836     0.7654     0.4423 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    0.4417     0.0000 



ATOMIC CHARGES
   N   1   -0.2531652876
   C   2    0.2513257046
   C   3    0.0175222981
   C   4    0.0520152965
   C   5    0.1915143760
   O   6   -0.2726003851
   C   7    0.1245005959
   N   8   -0.1181848200
   C   9   -0.0043509118
   C  10   -0.0031386367
   C  11   -0.0011642381
   C  12    0.0146486218
   C  13   -0.0001831423
   C  14    0.0012605286


BOND ANGLES
   2    1    4   C2  Nam  Car    108.125
   2    1    7   C2  Nam   C3    127.223
   4    1    7  Car  Nam   C3    124.652
   1    2    5  Nam   C2   C3    107.553
   1    2    6  Nam   C2   O2    126.220
   5    2    6   C3   C2   O2    126.227
   4    3   11  Car  Car  Car    119.938
   4    3    5  Car  Car   C3    108.095
   5    3   11   C3  Car  Car    131.967
   1    4    3  Nam  Car  Car    108.095
   3    4   12  Car  Car  Car    119.938
   1    4   12  Nam  Car  Car    131.967
   2    5    8   C2   C3   N3    131.464
   2    5    3   C2   C3  Car    108.132
   3    5    8  Car   C3   N3    120.404
   1    7    9  Nam   C3   C2    124.652
   7    9   10   C3   C2   C2    121.214
   3   11   13  Car  Car  Car    120.118
   4   12   14  Car  Car  Car    120.118
  11   13   14  Car  Car  Car    119.944
  12   14   13  Car  Car  Car    119.944


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


CHIRAL ATOMS
  12   14   13   11      0.026