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Fenofibric acid
Fenofibric acid ID: B187320
CAS:42017-89-0
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(C(=O)O)(Oc1ccc(C(=O)c2ccc(cc2)Cl)cc1)(C)C	
FORMULA: C17H15ClO4
MASS: 318.7516
EXACT MASS: 318.0658866
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8290     0.0000 
   C   3    3.7884     4.3774     0.0000 
   O   4    0.8233     1.6523     3.3083     0.0000 
   C   5    2.9822     3.6077     0.8250     2.4833     0.0000 
   C   6    4.1333     4.6061     0.8233     3.7884     1.4280     0.0000 
   O   7    1.4337     0.8250     5.1642     2.1861     4.3774     5.4226 
   O   8    4.3720     5.0289     0.8233     3.7884     1.4280     1.4250 
   C   9    4.9583     5.4226     1.4280     4.6013     2.1821     0.8250 
   C  10    3.7892     4.1375     1.4292     3.6038     1.6502     0.8269 
   C  11    2.4833     2.9872     1.4280     2.1899     0.8233     1.6500 
   C  12    2.8673     3.6101     1.4321     2.1927     0.8305     2.1856 
   C  13    1.4280     2.1861     2.4833     0.8250     1.6583     2.9822 
   O  14    1.4292     0.8233     4.2968     2.1819     3.6051     4.3774 
   C  15    5.1602     5.4220     2.4735     5.0251     2.9733     1.6502 
   C  16    1.6500     2.1874     2.1899     1.4280     1.4352     2.4833 
   C  17    2.1856     2.9822     2.1927     1.4321     1.4393     2.8673 
   C  18    5.4179     5.7875     2.1802     5.1590     2.8559     1.4280 
   C  19    4.3734     4.6054     2.1811     4.2932     2.4735     1.4292 
  Cl  20    5.7937     5.9694     3.3169     5.7352     3.7963     2.4936 
   C  21    0.8311     1.1764     4.4471     1.1663     3.6243     4.8682 
   C  22    0.8305     1.1775     3.2040     1.1665     2.4487     3.4373 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    5.7860     0.0000 
   C   9    6.2413     1.6466     0.0000 
   C  10    4.9625     2.1811     1.4301     0.0000 
   C  11    3.7933     2.1802     2.4750     1.4301     0.0000 
   C  12    4.3009     1.6500     2.8601     2.4807     1.4333     0.0000 
   C  13    2.8617     2.9822     3.7884     2.8652     1.4352     1.4393 
   O  14    1.4280     5.0265     5.1642     3.7925     2.8688     3.7923 
   C  15    6.2408     2.9710     1.4292     1.4280     2.8580     3.7841 
   C  16    2.9792     2.8631     3.3083     2.1913     0.8333     1.6579 
   C  17    3.6034     2.4833     3.6054     2.9851     1.6579     0.8333 
   C  18    6.6125     2.4699     0.8233     1.6500     2.9741     3.5975 
   C  19    5.4220     2.8542     1.6502     0.8233     2.1829     3.3040 
  Cl  20    6.7728     3.7963     2.2023     2.1970     3.6109     4.6143 
   C  21    1.2528     4.9529     5.6906     4.5810     3.2275     3.3564 
   C  22    1.9859     3.8758     4.2575     3.0154     1.8101     2.5521 

              C  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    2.4756     0.0000 
   C  15    4.2932     4.9625     0.0000 
   C  16    0.8233     2.1861     3.6038     0.0000 
   C  17    0.8305     3.3061     4.3748     1.4333     0.0000 
   C  18    4.3720     5.4226     0.8269     3.7884     4.2952     0.0000 
   C  19    3.6017     4.1375     0.8250     2.8652     3.7895     1.4301 
  Cl  20    5.0383     5.4290     0.8434     4.3072     5.1774     1.4500 
   C  21    1.9759     1.9825     5.9689     2.4038     2.5742     6.1921 
   C  22    1.2380     1.2487     4.3578     1.0166     2.0665     4.6597 

              C  19     Cl  20      C  21      C  22
              --------------------------------------------
   C  19    0.0000 
  Cl  20    1.4421     0.0000 
   C  21    5.1909     6.6168     0.0000 
   C  22    3.5607     4.9723     1.6616     0.0000 



ATOMIC CHARGES
   C   1    0.2253128430
   C   2    0.4000082999
   C   3    0.1955484627
   O   4   -0.4718012241
   C   5    0.0391496578
   C   6    0.0390036910
   O   7   -0.2418044038
   O   8   -0.2865729262
   C   9    0.0040442170
   C  10    0.0040442170
   C  11    0.0062910815
   C  12    0.0062910815
   C  13    0.1389901910
   O  14   -0.2418044038
   C  15    0.0576741397
   C  16    0.0370151560
   C  17    0.0370151560
   C  18    0.0114956828
   C  19    0.0114956828
  Cl  20   -0.0822444460
   C  21    0.0554239221
   C  22    0.0554239221


BOND ANGLES
   2    1    4  Cac   C3   O3    179.894
   2    1   21  Cac   C3   C3     90.244
   2    1   22  Cac   C3   C3     90.393
   4    1   21   O3   C3   C3     89.650
   4    1   22   O3   C3   C3     89.713
  21    1   22   C3   C3   C3    179.363
   1    2    7   C3  Cac O.co2    120.174
   1    2   14   C3  Cac O.co2    119.757
   7    2   14 O.co2  Cac O.co2    120.069
   5    3    6  Car   C2  Car    120.069
   5    3    8  Car   C2   O2    120.069
   6    3    8  Car   C2   O2    119.863
   1    4   13   C3   O3  Car    120.069
   3    5   12   C2  Car  Car    119.782
   3    5   11   C2  Car  Car    120.069
  11    5   12  Car  Car  Car    120.150
   3    6    9   C2  Car  Car    120.069
   3    6   10   C2  Car  Car    120.009
   9    6   10  Car  Car  Car    119.923
   6    9   18  Car  Car  Car    120.069
   6   10   19  Car  Car  Car    120.009
   5   11   16  Car  Car  Car    120.069
   5   12   17  Car  Car  Car    119.782
   4   13   16   O3  Car  Car    120.069
   4   13   17   O3  Car  Car    119.782
  16   13   17  Car  Car  Car    120.150
  19   15   20  Car  Car   Cl    119.608
  18   15   19  Car  Car  Car    119.923
  18   15   20  Car  Car   Cl    120.470
  11   16   13  Car  Car  Car    120.069
  12   17   13  Car  Car  Car    119.782
   9   18   15  Car  Car  Car    120.009
  10   19   15  Car  Car  Car    120.069


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