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3-Amino-5-fluoro-1-isobutyl-1,3-dihydro-indol-2-one 1HCl salt
3-Amino-5-fluoro-1-isobutyl-1,3-dihydro-indol-2-one 1HCl salt ID: B204143
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N1(C(=O)C(c2c1ccc(c2)F)N)CC(C)C	
FORMULA: C12H15FN2O
MASS: 222.2587
EXACT MASS: 222.1168413
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    0.7160     0.7182     0.0000 
   C   4    0.4428     0.7182     0.4417     0.0000 
   C   5    0.7167     0.4442     0.4428     0.7160     0.0000 
   C   6    0.5350     0.8665     1.2384     0.8784     1.2339     0.0000 
   C   7    0.8085     1.1545     0.7654     0.4423     1.1343     1.0696 
   C   8    1.1343     1.1545     0.4423     0.7654     0.8085     1.6333 
   O   9    0.8539     0.5125     1.2161     1.2161     0.8538     1.0483 
   N  10    1.1792     0.8326     0.7914     1.1609     0.4691     1.6810 
   C  11    1.3212     1.4667     0.7666     0.8847     1.1954     1.7439 
   C  12    1.1954     1.4667     0.8847     0.7666     1.3212     1.5097 
   F  13    1.8516     1.9603     1.2429     1.4186     1.6340     2.2784 
   C  14    0.7661     0.9506     1.4788     1.1751     1.3765     0.3536 
   C  15    1.2650     1.4578     1.9809     1.6471     1.8882     0.7707 
   C  16    0.9128     0.8384     1.5242     1.3542     1.2758     0.7763 

              C   7      C   8      O   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8833     0.0000 
   O   9    1.6398     1.6398     0.0000 
   N  10    1.5495     0.9789     1.0595     0.0000 
   C  11    0.7654     0.4423     1.9749     1.4187     0.0000 
   C  12    0.4423     0.7654     1.9749     1.6535     0.4417     0.0000 
   F  13    1.2713     0.8255     2.4576     1.7488     0.5352     0.8683 
   C  14    1.4140     1.9003     0.9451     1.7815     2.0570     1.8507 
   C  15    1.8179     2.3930     1.3710     2.2844     2.5139     2.2602 
   C  16    1.6995     1.9666     0.5663     1.5829     2.2188     2.1056 

              F  13      C  14      C  15      C  16
              --------------------------------------------
   F  13    0.0000 
   C  14    2.5920     0.0000 
   C  15    3.0480     0.5125     0.0000 
   C  16    2.7399     0.5097     0.8275     0.0000 



ATOMIC CHARGES
   N   1   -0.2574463609
   C   2    0.2510575470
   C   3    0.0197433911
   C   4    0.0518166179
   C   5    0.1915755589
   C   6    0.0981760259
   C   7    0.0169421213
   C   8    0.0284751074
   O   9   -0.2726094638
   N  10   -0.1181839682
   C  11    0.1399686927
   C  12    0.0308970050
   F  13   -0.2041804761
   C  14    0.0202305934
   C  15    0.0017688041
   C  16    0.0017688041


BOND ANGLES
   2    1    4   C2  Nam  Car    108.129
   2    1    6   C2  Nam   C3    124.221
   4    1    6  Car  Nam   C3    127.651
   1    2    5  Nam   C2   C3    107.553
   1    2    9  Nam   C2   O2    126.220
   5    2    9   C3   C2   O2    126.227
   4    3    8  Car  Car  Car    119.944
   4    3    5  Car  Car   C3    108.091
   5    3    8   C3  Car  Car    131.965
   1    4    3  Nam  Car  Car    108.091
   3    4    7  Car  Car  Car    119.944
   1    4    7  Nam  Car  Car    131.965
   2    5   10   C2   C3   N3    131.464
   2    5    3   C2   C3  Car    108.136
   3    5   10  Car   C3   N3    120.400
   1    6   14  Nam   C3   C3    117.690
   4    7   12  Car  Car  Car    120.112
   3    8   11  Car  Car  Car    120.112
   8   11   13  Car  Car    F    114.884
   8   11   12  Car  Car  Car    119.944
  12   11   13  Car  Car    F    125.172
   7   12   11  Car  Car  Car    119.944
   6   14   15   C3   C3   C3    124.695
   6   14   16   C3   C3   C3    127.204
  15   14   16   C3   C3   C3    108.101


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