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3-Amino-1-(4-chloro-benzyl)-5-nitro-1,3-dihydro-indol-2-one 1HCl salt
3-Amino-1-(4-chloro-benzyl)-5-nitro-1,3-dihydro-indol-2-one 1HCl salt ID: B204168
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(ccc2c(c1)C(C(=O)N2Cc1ccc(cc1)Cl)N)[N+](=O)[O-]	
FORMULA: C15H12ClN3O3
MASS: 317.7271
EXACT MASS: 317.0567189
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0393     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.5999     1.0392     1.1999     1.0392     0.6000     0.0000 
   N   7    1.7913     1.6206     1.0963     0.6000     0.9709     1.5385 
   C   8    1.9853     1.9854     1.5627     0.9708     0.9708     1.5627 
   C   9    1.6205     1.7913     1.5385     0.9709     0.6001     1.0963 
   N  10    1.8967     2.2342     2.1150     1.6001     1.0798     1.2979 
   C  11    2.2340     1.8965     1.2977     1.0794     1.5998     2.1147 
   C  12    2.6445     2.3300     1.7324     1.4624     1.9245     2.4761 
   C  13    3.0791     2.6908     2.0945     1.9426     2.4524     2.9778 
   C  14    3.6091     3.2459     2.6470     2.4428     2.9081     3.4621 
   C  15    3.7526     3.4668     2.8705     2.5543     2.9307     3.5167 
   C  16    3.4051     3.1948     2.6180     2.2112     2.5056     3.1033 
   C  17    2.8373     2.6290     2.0578     1.6420     1.9583     2.5519 
  Cl  18    4.4402     4.1617     3.5655     3.2405     3.5913     4.1838 
   O  19    2.7557     2.7556     2.2991     1.7261     1.7264     2.2995 
   N  20    0.8020     1.2550     1.8031     1.9990     1.7504     1.1780 
   O  21    1.8428     2.4140     2.8727     2.8716     2.4113     1.8409 
   O  22    1.7368     1.7883     2.3721     2.8062     2.7736     2.2943 

              N   7      C   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    0.9709     0.6000     0.0000 
   N  10    1.6494     1.1936     0.6812     0.0000 
   C  11    0.6809     1.1934     1.6491     2.3237     0.0000 
   C  12    0.9554     1.3116     1.8561     2.5004     0.4369     0.0000 
   C  13    1.4974     1.8806     2.4224     3.0697     0.8634     0.5693 
   C  14    1.9374     2.2081     2.7898     3.3963     1.3752     0.9862 
   C  15    1.9836     2.0973     2.6972     3.2366     1.5754     1.1388 
   C  16    1.6141     1.6069     2.2027     2.7027     1.3883     0.9863 
   C  17    1.0460     1.1149     1.7137     2.2787     0.8842     0.5694 
  Cl  18    2.6610     2.7136     3.3104     3.7990     2.2699     1.8335 
   O  19    1.2290     0.7767     1.2295     1.5664     1.5653     1.4507 
   N  20    2.5841     2.7208     2.2737     2.3661     3.0343     3.4465 
   O  21    3.3749     3.3016     2.7303     2.4885     3.9509     4.3170 
   O  22    3.4005     3.6961     3.3570     3.5661     3.6632     4.0999 

              C  13      C  14      C  15      C  16      C  17     Cl  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.5695     0.0000 
   C  15    0.9863     0.5694     0.0000 
   C  16    1.1388     0.9862     0.5693     0.0000 
   C  17    0.9862     1.1388     0.9862     0.5695     0.0000 
  Cl  18    1.6179     1.0854     0.6950     1.1078     1.6330     0.0000 
   O  19    1.9463     2.0745     1.7706     1.2048     0.9675     2.2605 
   N  20    3.8745     4.4089     4.5531     4.1949     3.6291     5.2393 
   O  21    4.8142     5.3031     5.3410     4.8975     4.3635     5.9947 
   O  22    4.4071     4.9740     5.2386     4.9829     4.4172     5.9330 

              O  19      N  20      O  21      O  22
              --------------------------------------------
   O  19    0.0000 
   N  20    3.4724     0.0000 
   O  21    3.9441     1.2500     0.0000 
   O  22    4.4722     1.2526     2.1673     0.0000 



ATOMIC CHARGES
   C   1    0.2898812730
   C   2    0.0765273421
   C   3    0.0209535965
   C   4    0.0524158185
   C   5    0.0236236293
   C   6    0.0741102365
   N   7   -0.2531504674
   C   8    0.2513286031
   C   9    0.1917127279
   N  10   -0.1181820321
   C  11    0.1247595756
   C  12   -0.0019450881
   C  13   -0.0017360772
   C  14    0.0111252083
   C  15    0.0576531164
   C  16    0.0111252083
   C  17   -0.0017360772
  Cl  18   -0.0822447037
   O  19   -0.2726003726
   N  20    0.0809049928
   O  21    0.0414809301
   O  22   -0.5760074400


BOND ANGLES
   2    1   20  Car  Car  Ntr    126.453
   2    1    6  Car  Car  Car    120.000
   6    1   20  Car  Car  Ntr    113.546
   1    2    3  Car  Car  Car    119.993
   2    3    4  Car  Car  Car    120.012
   3    4    5  Car  Car  Car    119.986
   3    4    7  Car  Car  Nam    132.008
   5    4    7  Car  Car  Nam    108.006
   4    5    9  Car  Car   C3    108.000
   6    5    9  Car  Car   C3    131.997
   4    5    6  Car  Car  Car    120.002
   1    6    5  Car  Car  Car    120.007
   4    7   11  Car  Nam   C3    114.704
   8    7   11   C2  Nam   C3    137.303
   4    7    8  Car  Nam   C2    107.993
   9    8   19   C3   C2   O2    126.051
   7    8    9  Nam   C2   C3    108.008
   7    8   19  Nam   C2   O2    125.942
   5    9    8  Car   C3   C2    107.993
   8    9   10   C2   C3   N3    137.290
   5    9   10  Car   C3   N3    114.717
   7   11   12  Nam   C3  Car    115.721
  11   12   13   C3  Car  Car    117.593
  11   12   17   C3  Car  Car    122.401
  13   12   17  Car  Car  Car    120.006
  12   13   14  Car  Car  Car    119.997
  13   14   15  Car  Car  Car    119.997
  14   15   16  Car  Car  Car    120.006
  14   15   18  Car  Car   Cl    117.941
  16   15   18  Car  Car   Cl    122.053
  15   16   17  Car  Car  Car    119.997
  12   17   16  Car  Car  Car    119.997
   1   20   21  Car  Ntr   O2    126.406
   1   20   22  Car  Ntr   O-    113.595
  21   20   22   O2  Ntr   O-    120.000


TORSION ANGLES
  19    8    9    5    179.974
  19    8    9   10      0.026
   7    8    9    5      0.026
   7    8    9   10    179.974
   8    9    5    4      0.026
   8    9    5    6    179.974
  10    9    5    4    179.974
  10    9    5    6      0.026
   4    7   11   12    179.974
   8    7   11   12      0.026
   7   11   12   13    179.974
   7   11   12   17      0.026
  20    1    2    3    179.974
   6    1    2    3      0.026
   1    2    3    4      0.026
   2    3    4    5      0.026
   2    3    4    7    179.974
  11   12   13   14    179.974
  17   12   13   14      0.026
  12   13   14   15      0.026
  13   14   15   16      0.026
  13   14   15   18    179.974
  14   15   16   17      0.026
  18   15   16   17    179.974
  15   16   17   12      0.026
  16   17   12   11    179.974
  16   17   12   13      0.026
   2    1   20   21    179.974
   2    1   20   22      0.026
   6    1   20   21      0.026
   6    1   20   22    179.974
   3    4    5    9    179.974
   3    4    5    6      0.026
   7    4    5    9      0.026
   7    4    5    6    179.974
   9    5    6    1    179.974
   4    5    6    1      0.026
   5    6    1    2      0.026
   5    6    1   20    179.974
   3    4    7   11      0.026
   3    4    7    8    179.974
   5    4    7   11    179.974
   5    4    7    8      0.026
  11    7    8    9    179.974
  11    7    8   19      0.026
   4    7    8    9      0.026
   4    7    8   19    179.974


CHIRAL ATOMS
   4    7    8   19    179.974