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6-Fluoroindole-3-acetonitrile
6-Fluoroindole-3-acetonitrile ID: API-45551
CAS:2341-25-5
Supplier:APIchem

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SMILES:[nH]1cc(c2ccc(cc12)F)CC#N	ChemMol.com
FORMULA: C10H7FN2
MASS: 174.1744
EXACT MASS: 174.0593265
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.4000     0.0000 
   C   3    2.2653     1.4001     0.0000 
   C   4    2.2652     2.2653     1.4000     0.0000 
   C   5    3.5896     3.6463     2.5579     1.4000     0.0000 
   C   6    4.1796     4.6325     3.7812     2.4249     1.4001     0.0000 
   C   7    3.7812     4.6325     4.1796     2.8000     2.4249     1.4000 
   C   8    2.5579     3.6463     3.5897     2.4249     2.8000     2.4249 
   C   9    1.4000     2.2653     2.2653     1.4000     2.4249     2.8000 
   C  10    4.2851     2.9240     2.4248     3.7474     4.5523     5.9262 
   C  11    3.6226     2.4948     1.3999     2.4948     3.1610     4.5453 
   N  12    5.2460     3.8465     3.7040     5.0775     5.9477     7.3143 
   F  13    4.9760     5.9585     5.5771     4.2000     3.7041     2.4249 

              C   7      C   8      C   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.4001     0.0000 
   C   9    2.4249     1.4000     0.0000 
   C  10    6.5448     6.0127     4.6645     0.0000 
   C  11    5.2497     4.8776     3.6226     1.4000     0.0000 
   N  12    7.8759     7.2411     5.8575     1.4000     2.8000     0.0000 
   F  13    1.4000     2.4249     3.7040     7.9441     6.6413     9.2754 

              F  13
              -----------
   F  13    0.0000 



ATOMIC CHARGES
   N   1   -0.2440708505
   C   2    0.0956189664
   C   3    0.0135346267
   C   4    0.0163422837
   C   5    0.0035666234
   C   6    0.0297280377
   C   7    0.1416443309
   C   8    0.0487056527
   C   9    0.0833082380
   C  10    0.0780236414
   C  11    0.1332313243
   N  12   -0.1955125013
   F  13   -0.2041203734


BOND ANGLES
   2    1    9  Car  Nar  Car    108.002
   1    2    3  Nar  Car  Car    108.001
   2    3    4  Car  Car  Car    107.995
   2    3   11  Car  Car   C3    126.002
   4    3   11  Car  Car   C3    126.003
   3    4    5  Car  Car  Car    131.997
   3    4    9  Car  Car  Car    108.003
   5    4    9  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   5    6    7  Car  Car  Car    119.999
   6    7    8  Car  Car  Car    119.999
   6    7   13  Car  Car    F    120.001
   8    7   13  Car  Car    F    120.001
   7    8    9  Car  Car  Car    120.001
   1    9    4  Nar  Car  Car    107.999
   1    9    8  Nar  Car  Car    132.000
   4    9    8  Car  Car  Car    120.001
  11   10   12   C3   C1   N1    179.974
   3   11   10  Car   C3   C1    120.001


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