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3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
ID: BP-11645
Supplier:BroadPharm

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SMILES:c12n(c(nn2)c2c(F)cccc2)cccc1C(=O)O	
FORMULA: C13H8FN3O2
MASS: 257.2199
EXACT MASS: 257.0600547
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      N   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6000     0.0000 
   C   3    0.9727     0.6009     0.0000 
   C   4    0.6010     1.0398     1.5409     0.0000 
   N   5    0.5996     0.9693     0.9708     1.0979     0.0000 
   N   6    0.9724     0.9724     0.6025     1.5654     0.5991     0.0000 
   C   7    1.5004     0.9727     0.6000     2.0098     1.5708     1.1437 
   C   8    1.0362     1.5839     2.0063     0.5958     1.3036     1.8762 
   C   9    1.0398     0.6010     1.0975     1.2000     1.5380     1.5654 
   C  10    1.0375     1.1985     1.7908     0.5975     1.6188     1.9853 
   C  11    1.6882     1.0886     1.0399     2.0678     1.9420     1.6404 
   C  12    1.1985     1.0375     1.6193     1.0378     1.7890     1.9853 
   O  13    1.2633     1.8631     2.1408     1.0733     1.2430     1.8395 
   O  14    1.5236     1.9865     2.4867     0.9509     1.8842     2.4361 
   F  15    1.6181     1.0693     1.3267     1.8292     2.0354     1.9040 
   C  16    2.0098     1.5409     1.0398     2.5594     1.9419     1.3975 
   C  17    2.2880     1.6882     1.5879     2.6497     2.5251     2.1716 
   C  18    2.5347     2.0098     1.5878     3.0488     2.5251     1.9945 
   C  19    2.6497     2.0679     1.8000     3.0870     2.7708     2.3147 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5309     0.0000 
   C   9    1.1956     1.7958     0.0000 
   C  10    2.1242     1.0341     1.0378     0.0000 
   C  11    0.6011     2.6456     0.9726     2.0076     0.0000 
   C  12    1.7908     1.5825     0.5975     0.6000     1.5380     0.0000 
   O  13    2.7208     0.6001     2.2141     1.6054     2.9516     2.1101 
   O  14    2.9587     0.6005     2.0382     1.0561     2.9731     1.6554 
   F  15    1.1091     2.4250     0.6293     1.6115     0.6003     1.0592 
   C  16    0.6010     3.0453     1.7945     2.7168     1.0417     2.3908 
   C  17    1.0399     3.2341     1.5003     2.5328     0.6000     2.0076 
   C  18    1.0398     3.5684     2.1273     3.1251     1.2021     2.7168 
   C  19    1.2000     3.6504     2.0098     3.0467     1.0399     2.5568 

              O  13      O  14      F  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    1.0746     0.0000 
   F  15    2.8332     2.6457     0.0000 
   C  16    3.1617     3.5101     1.6285     0.0000 
   C  17    3.5513     3.5340     0.9541     1.2021     0.0000 
   C  18    3.7278     3.9963     1.7894     0.6000     1.0417     0.0000 
   C  19    3.8991     4.0067     1.5264     1.0398     0.6011     0.6010 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   C   1    0.1767173340
   N   2   -0.2722534502
   C   3    0.1724657817
   C   4    0.1159281676
   N   5   -0.1281800056
   N   6   -0.1283248224
   C   7    0.0636864072
   C   8    0.3907349864
   C   9    0.0829008850
   C  10    0.0112339187
   C  11    0.1430419969
   C  12    0.0193959658
   O  13   -0.2404396474
   O  14   -0.2404396474
   F  15   -0.2040691098
   C  16    0.0053115868
   C  17    0.0297392133
   C  18    0.0002433531
   C  19    0.0023070863


BOND ANGLES
   2    1    4  Nar  Car  Car    119.944
   2    1    5  Nar  Car  Nar    107.800
   4    1    5  Car  Car  Nar    132.256
   1    2    3  Car  Nar  Car    108.182
   1    2    9  Car  Nar  Car    119.944
   3    2    9  Car  Nar  Car    131.875
   2    3    7  Nar  Car  Car    108.182
   2    3    6  Nar  Car  Nar    107.811
   6    3    7  Nar  Car  Car    144.007
   1    4    8  Car  Car  Cac    119.944
   1    4   10  Car  Car  Car    119.917
   8    4   10  Cac  Car  Car    120.140
   1    5    6  Car  Nar  Nar    108.429
   3    6    5  Car  Nar  Nar    107.778
   3    7   11  Car  Car  Car    119.939
   3    7   16  Car  Car  Car    119.944
  11    7   16  Car  Car  Car    120.118
   4    8   13  Car  Cac O.co2    127.668
   4    8   14  Car  Cac O.co2    105.295
  13    8   14 O.co2  Cac O.co2    127.037
   2    9   12  Nar  Car  Car    119.917
   4   10   12  Car  Car  Car    120.140
   7   11   15  Car  Car    F    134.773
   7   11   17  Car  Car  Car    119.939
  15   11   17    F  Car  Car    105.289
   9   12   10  Car  Car  Car    120.140
   7   16   18  Car  Car  Car    119.944
  11   17   19  Car  Car  Car    119.939
  16   18   19  Car  Car  Car    119.944
  17   19   18  Car  Car  Car    120.118


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