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2-(4-Amino-2-fluorophenyl) acetic acid
2-(4-Amino-2-fluorophenyl) acetic acid ID: B184377
CAS:914224-31-0
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(ccc(c(c1)F)CC(=O)O)N	
FORMULA: C8H8FNO2
MASS: 169.1530
EXACT MASS: 169.0539067
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8274     0.0000 
   C   3    1.4308     0.8254     0.0000 
   C   4    1.6520     1.4313     0.8272     0.0000 
   C   5    1.4272     1.6525     1.4340     0.8305     0.0000 
   C   6    0.8228     1.4305     1.6530     1.4328     0.8242     0.0000 
   N   7    0.8250     1.4303     2.1842     2.4770     2.1804     1.4264 
   F   8    2.1807     2.4775     2.1880     1.4338     0.8250     1.4283 
   C   9    2.4769     2.1854     1.4316     0.8250     1.4345     2.1865 
   C  10    2.9774     2.4779     1.6525     1.4290     2.1885     2.8617 
   O  11    2.8600     2.1850     1.4291     1.6467     2.4772     2.9757 
   O  12    3.7831     3.3036     2.4782     2.1820     2.8619     3.5988 

              N   7      F   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   N   7    0.0000 
   F   8    2.8547     0.0000 
   C   9    3.3020     1.6571     0.0000 
   C  10    3.7834     2.4821     0.8250     0.0000 
   O  11    3.5988     2.9770     1.4247     0.8209     0.0000 
   O  12    4.5961     2.9795     1.4274     0.8257     1.4289     0.0000 




ATOMIC CHARGES
   C   1    0.0913100841
   C   2    0.0178907044
   C   3   -0.0001114307
   C   4    0.0166469764
   C   5    0.1380161940
   C   6    0.0473620513
   N   7   -0.1279831806
   F   8   -0.2044466358
   C   9    0.1425730345
   C  10    0.3692934037
   O  11   -0.2452756007
   O  12   -0.2452756007


BOND ANGLES
   2    1    6  Car  Car  Car    120.194
   6    1    7  Car  Car  Npl    119.905
   2    1    7  Car  Car  Npl    119.900
   1    2    3  Car  Car  Car    119.924
   2    3    4  Car  Car  Car    120.016
   3    4    5  Car  Car  Car    119.778
   5    4    9  Car  Car   C3    120.112
   3    4    9  Car  Car   C3    120.110
   4    5    6  Car  Car  Car    119.969
   4    5    8  Car  Car    F    120.017
   6    5    8  Car  Car    F    120.014
   1    6    5  Car  Car  Car    120.120
   4    9   10  Car   C3  Cac    120.002
   9   10   11   C3  Cac O.co2    119.898
   9   10   12   C3  Cac O.co2    119.701
  11   10   12 O.co2  Cac O.co2    120.401


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