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Epoxiconazol
Epoxiconazol ID: API-28741
CAS:106325-08-0
Supplier:APIchem

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SMILES:Clc1c([C@H]2O[C@]2(Cn2ncnc2)c2ccc(F)cc2)cccc1	ChemMol.com
FORMULA: C17H13ClFN3O
MASS: 329.7560
EXACT MASS: 329.0731180
INTERATOMIC DISTANCES

             Cl   1      F   2      O   3      N   4      N   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   F   2    6.2763     0.0000 
   O   3    2.2361     4.1231     0.0000 
   N   4    4.3813     4.3589     2.7320     0.0000 
   N   5    5.0913     5.1399     3.6682     1.0000     0.0000 
   N   6    5.9064     3.9685     3.9997     1.6180     1.6180     0.0000 
   C   7    2.9093     4.0000     1.0000     1.7320     2.6767     3.0608 
   C   8    2.0000     4.8916     1.0000     2.3941     3.1790     3.9071 
   C   9    3.3859     4.5826     1.9318     1.0000     1.7820     2.5876 
   C  10    3.6327     3.0000     1.4142     2.0000     2.9963     2.8220 
   C  11    1.7321     5.8873     1.9318     2.9093     3.4676     4.5169 
   C  12    4.5747     2.6457     2.3942     1.7320     2.6082     1.9713 
   C  13    3.6326     2.6458     1.5060     3.0000     3.9959     3.6928 
   C  14    1.0000     6.5109     2.3942     3.8982     4.4646     5.4966 
   C  15    2.6458     6.3765     2.7320     2.7320     3.0059     4.3278 
   C  16    5.3535     1.7320     3.1196     2.6457     3.4082     2.3412 
   C  17    4.5747     1.7321     2.5036     3.6056     4.5586     3.9028 
   C  18    4.9735     3.5222     3.0058     1.0000     1.6180     1.0000 
   C  19    1.7320     7.4916     3.3859     4.5747     4.9851     6.1927 
   C  20    3.0000     7.3751     3.6326     3.6326     3.7355     5.1833 
   C  21    5.3535     1.0000     3.1623     3.4641     4.3133     3.3397 
   C  22    2.6458     7.8819     3.8982     4.4641     4.6756     6.0561 
   C  23    5.9680     4.9406     4.3278     1.6181     0.9999     1.0000 
   H  24    1.4103     5.1452     1.0313     3.0113     3.7954     4.5038 
   H  25    2.8429     4.9968     1.7618     1.5967     2.2510     3.2016 
   H  26    3.6084     5.1331     2.4654     1.0812     1.4934     2.6728 
   H  27    4.7489     3.1407     2.6814     1.2347     2.0233     1.4119 
   H  28    3.1665     3.1408     1.2564     3.3533     4.3521     4.2177 
   H  29    3.1408     6.1229     2.8015     2.2169     2.3994     3.7778 
   H  30    5.9227     1.8396     3.6973     2.8292     3.4484     2.1395 
   H  31    4.7489     1.8397     2.8388     4.2100     5.1709     4.5137 
   H  32    4.8729     2.9333     2.7624     1.4537     2.2160     1.4537 
   H  33    1.8397     7.9084     3.7853     5.1697     5.6016     6.7864 
   H  34    3.6200     7.7289     4.1393     3.7683     3.7048     5.2396 
   H  35    3.1408     8.5007     4.5138     5.0106     5.1513     6.5837 
   H  36    6.5236     5.4181     4.9388     2.2160     1.4537     1.4537 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.4142     0.0000 
   C  10    1.0000     1.9318     1.7320     0.0000 
   C  11    1.9318     1.0000     1.9318     2.9093     0.0000 
   C  12    1.7320     2.7320     2.0000     1.0000     3.6326     0.0000 
   C  13    1.7321     2.3942     2.6458     1.0001     3.3859     1.7321 
   C  14    2.7321     1.7321     2.9093     3.6327     1.0001     4.4641 
   C  15    2.3941     1.7320     1.9318     3.3858     1.0000     3.8982 
   C  16    2.6457     3.6326     3.0000     1.7320     4.5747     1.0000 
   C  17    2.6458     3.3859     3.4641     1.7321     4.3813     2.0000 
   C  18    2.0885     2.9868     1.7820     1.8365     3.6935     1.0943 
   C  19    3.6327     2.6458     3.6327     4.5747     1.7321     5.3535 
   C  20    3.3858     2.6457     2.9093     4.3813     1.7320     4.8916 
   C  21    3.0000     3.8982     3.6055     2.0000     4.8916     1.7320 
   C  22    3.8982     3.0000     3.6326     4.8916     2.0000     5.5371 
   C  23    3.3317     3.9997     2.5876     3.3805     4.4048     2.7111 
   H  24    1.5038     0.6200     2.0342     2.3053     1.0312     3.2006 
   H  25    1.0812     0.9736     0.6199     2.0295     1.3153     2.5068 
   H  26    1.5967     1.7679     0.6199     2.3450     1.9767     2.5068 
   H  27    1.8396     2.8015     1.7732     1.4157     3.6000     0.6200 
   H  28    1.8397     2.2456     2.8292     1.4158     3.1866     2.2901 
   H  29    2.2455     1.8396     1.5564     3.1866     1.4157     3.5562 
   H  30    3.1407     4.1393     3.3533     2.2900     5.0484     1.4158 
   H  31    3.1408     3.7853     4.0130     2.2901     4.7624     2.6200 
   H  32    1.9696     2.9489     1.9763     1.4354     3.7745     0.5178 
   H  33    4.1394     3.1408     4.2136     5.0484     2.2901     5.8701 
   H  34    3.7853     3.1407     3.1762     4.7624     2.2900     5.1761 
   H  35    4.5138     3.6200     4.2136     5.5087     2.6200     6.1399 
   H  36    3.9407     4.5750     3.1609     3.9982     4.9199     3.3023 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.8982     0.0000 
   C  15    4.0576     1.7321     0.0000 
   C  16    2.0000     5.3535     4.8916     0.0000 
   C  17    1.0000     4.8916     5.0196     1.7321     0.0000 
   C  18    2.7495     4.6422     3.6682     1.7912     3.0936     0.0000 
   C  19    4.8916     1.0000     2.0000     6.2763     5.8873     5.4102 
   C  20    5.0196     2.0000     1.0000     5.8873     5.9940     4.6018 
   C  21    1.7321     5.5372     5.3785     1.0000     1.0001     2.7193 
   C  22    5.3785     1.7321     1.7320     6.5109     6.3765     5.3929 
   C  23    4.3397     5.4049     3.9997     3.2676     4.7075     1.6181 
   H  24    2.5372     1.3659     1.9850     4.0370     3.5342     3.5638 
   H  25    2.8113     2.3016     1.3948     3.4977     3.7220     2.3985 
   H  26    3.2657     2.9758     1.6560     3.4977     4.0761     2.0508 
   H  27    2.2901     4.5069     3.7041     1.4158     2.6200     0.4756 
   H  28    0.6200     3.5562     3.9717     2.6200     1.4158     3.2454 
   H  29    3.9717     2.2901     0.6200     4.5561     4.8874     3.1902 
   H  30    2.6200     5.8701     5.2788     0.6200     2.2901     1.8666 
   H  31    1.4158     5.1761     5.4699     2.2901     0.6200     3.7135 
   H  32    2.2437     4.6660     3.9081     1.2039     2.4931     0.6200 
   H  33    5.2788     1.4158     2.6200     6.7683     6.2624     5.9831 
   H  34    5.4699     2.6200     1.4158     6.1761     6.4244     4.7629 
   H  35    5.9972     2.2901     2.2901     7.1183     6.9956     5.9578 
   H  36    4.9522     5.9177     4.4349     3.7897     5.2897     2.2160 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7321     0.0000 
   C  21    6.5109     6.3765     0.0000 
   C  22    1.0001     1.0000     6.8842     0.0000 
   C  23    5.9681     4.7331     4.2523     5.6756     0.0000 
   H  24    2.3547     2.7603     4.1738     2.9020     4.6192     0.0000 
   H  25    3.0132     2.3933     4.0023     3.0487     3.1347     1.5672 
   H  26    3.5549     2.5543     4.1712     3.3870     2.4337     2.3640 
   H  27    5.3315     4.6725     2.2900     5.4022     2.0937     3.3424 
   H  28    4.5561     4.8874     2.2901     5.1360     4.7943     2.2373 
   H  29    2.6200     1.4158     5.1360     2.2900     3.3971     2.2510 
   H  30    6.7683     6.2624     1.4157     6.9419     3.1263     4.5801 
   H  31    6.1761     6.4244     1.4158     6.7368     5.3269     3.8485 
   H  32    5.5066     4.8810     2.1031     5.5990     2.2160     3.4724 
   H  33    0.6200     2.2901     6.9419     1.4158     6.5821     2.7688 
   H  34    2.2901     0.6200     6.7368     1.4157     4.6815     3.3207 
   H  35    1.4158     1.4158     7.5027     0.6200     6.1488     3.5110 
   H  36    6.4261     5.0935     4.7853     6.0627     0.6200     5.1950 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7970     0.0000 
   H  27    2.3583     2.1693     0.0000 
   H  28    2.8610     3.4355     2.8059     0.0000 
   H  29    1.1655     1.1400     3.2843     3.9817     0.0000 
   H  30    3.8988     3.7874     1.6200     3.2400     4.8916     0.0000 
   H  31    4.2219     4.6304     3.2400     1.6200     5.3847     2.8059 
   H  32    2.5514     2.3869     0.2211     2.7874     3.4975     1.4009 
   H  33    3.5938     4.1628     5.8828     4.8916     3.2400     7.2799 
   H  34    2.7360     2.7252     4.8916     5.3847     1.6200     6.5052 
   H  35    3.6420     3.9295     5.9865     5.7474     2.8059     7.5401 
   H  36    3.6813     2.9437     2.6900     5.4128     3.8195     3.5828 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.1118     0.0000 
   H  33    6.5052     6.0508     0.0000 
   H  34    6.8837     5.1073     2.8059     0.0000 
   H  35    7.3517     6.1866     1.6200     1.6199     0.0000 
   H  36    5.9075     2.7974     7.0443     4.9754     6.5016     0.0000 




ATOMIC CHARGES
  Cl   1   -0.0831729597
   F   2   -0.2054881817
   O   3   -0.3528543923
   N   4   -0.2488229430
   N   5   -0.1583164998
   N   6   -0.2228314443
   C   7    0.1447387018
   C   8    0.1210817119
   C   9    0.0792233951
   C  10   -0.0110800137
   C  11    0.0026087536
   C  12   -0.0529794864
   C  13   -0.0529794864
   C  14    0.0467032044
   C  15   -0.0546177323
   C  16   -0.0261022316
   C  17   -0.0261022316
   C  18    0.1143640799
   C  19   -0.0430382108
   C  20   -0.0613328643
   C  21    0.1234220988
   C  22   -0.0603620303
   C  23    0.1379470152
   H  24    0.0680287957
   H  25    0.0542323788
   H  26    0.0542323788
   H  27    0.0622074411
   H  28    0.0622074411
   H  29    0.0621554883
   H  30    0.0646203556
   H  31    0.0646203556
   H  32    0.1043523926
   H  33    0.0632163112
   H  34    0.0617685178
   H  35    0.0618015637
   H  36    0.1065483273


BOND ANGLES
   7    3    8   C3   O3   C3     59.999
   5    4    9  Nar  Nar   C3    126.002
   5    4   18  Nar  Nar  Car    107.998
   9    4   18   C3  Nar  Car    125.999
   4    5   23  Nar  Nar  Car    108.004
  18    6   23  Car  Nar  Car    108.002
   3    7    8   O3   C3   C3     59.999
   3    7    9   O3   C3   C3    149.999
   3    7   10   O3   C3  Car     90.000
   8    7    9   C3   C3   C3     90.000
   8    7   10   C3   C3  Car    149.999
   9    7   10   C3   C3  Car    120.001
   3    8    7   O3   C3   C3     60.001
   3    8   11   O3   C3  Car    149.999
   3    8   24   O3   C3   HC     75.002
   7    8   11   C3   C3  Car    149.999
   7    8   24   C3   C3   HC    135.003
  11    8   24  Car   C3   HC     74.998
   4    9    7  Nar   C3   C3    119.999
   4    9   25  Nar   C3   HC    160.002
   4    9   26  Nar   C3   HC     80.000
   7    9   25   C3   C3   HC     80.000
   7    9   26   C3   C3   HC    160.002
  25    9   26   HC   C3   HC     80.002
   7   10   12   C3  Car  Car    120.001
   7   10   13   C3  Car  Car    119.998
  12   10   13  Car  Car  Car    120.001
   8   11   14   C3  Car  Car    119.998
   8   11   15   C3  Car  Car    120.001
  14   11   15  Car  Car  Car    120.001
  10   12   16  Car  Car  Car    120.001
  10   12   27  Car  Car   HC    119.998
  16   12   27  Car  Car   HC    120.002
  10   13   17  Car  Car  Car    119.998
  10   13   28  Car  Car   HC    120.000
  17   13   28  Car  Car   HC    120.002
   1   14   11   Cl  Car  Car    120.001
   1   14   19   Cl  Car  Car    120.001
  11   14   19  Car  Car  Car    119.998
  11   15   20  Car  Car  Car    120.001
  11   15   29  Car  Car   HC    119.998
  20   15   29  Car  Car   HC    120.002
  12   16   21  Car  Car  Car    120.001
  12   16   30  Car  Car   HC    120.002
  21   16   30  Car  Car   HC    119.998
  13   17   21  Car  Car  Car    119.998
  13   17   31  Car  Car   HC    120.002
  21   17   31  Car  Car   HC    120.000
   4   18    6  Nar  Car  Nar    107.997
   4   18   32  Nar  Car   HC    126.007
   6   18   32  Nar  Car   HC    125.996
  14   19   22  Car  Car  Car    119.998
  14   19   33  Car  Car   HC    120.002
  22   19   33  Car  Car   HC    120.000
  15   20   22  Car  Car  Car    120.001
  15   20   34  Car  Car   HC    120.002
  22   20   34  Car  Car   HC    119.998
   2   21   16    F  Car  Car    120.001
   2   21   17    F  Car  Car    119.998
  16   21   17  Car  Car  Car    120.001
  19   22   20  Car  Car  Car    120.001
  19   22   35  Car  Car   HC    119.998
  20   22   35  Car  Car   HC    120.001
   5   23    6  Nar  Car  Nar    107.999
   5   23   36  Nar  Car   HC    126.001
   6   23   36  Nar  Car   HC    126.000


TORSION ANGLES
   8    3    7    8      0.026
   8    3    7    9      0.026
   8    3    7   10    179.974
   7    3    8    7      0.026
   7    3    8   11    179.974
   7    3    8   24    179.974
   9    4    5   23    179.974
  18    4    5   23      0.026
   5    4    9    7    179.974
   5    4    9   25      0.026
   5    4    9   26      0.026
  18    4    9    7      0.026
  18    4    9   25    179.974
  18    4    9   26    179.974
   5    4   18    6      0.026
   5    4   18   32    179.974
   9    4   18    6    179.974
   9    4   18   32      0.026
   4    5   23    6      0.026
   4    5   23   36    179.974
  23    6   18    4      0.026
  23    6   18   32    179.974
  18    6   23    5      0.026
  18    6   23   36    179.974
   3    7    8    3      0.026
   3    7    8   11    179.974
   3    7    8   24      0.026
   9    7    8    3    179.974
   9    7    8   11      0.026
   9    7    8   24    179.974
  10    7    8    3      0.026
  10    7    8   11    179.974
  10    7    8   24      0.026
   3    7    9    4    179.974
   3    7    9   25      0.026
   3    7    9   26      0.026
   8    7    9    4    179.974
   8    7    9   25      0.026
   8    7    9   26      0.026
  10    7    9    4      0.026
  10    7    9   25    179.974
  10    7    9   26    179.974
   3    7   10   12    179.974
   3    7   10   13      0.026
   8    7   10   12    179.974
   8    7   10   13      0.026
   9    7   10   12      0.026
   9    7   10   13    179.974
   3    8   11   14      0.026
   3    8   11   15    179.974
   7    8   11   14    179.974
   7    8   11   15      0.026
  24    8   11   14      0.026
  24    8   11   15    179.974
   7   10   12   16    179.974
   7   10   12   27      0.026
  13   10   12   16      0.026
  13   10   12   27    179.974
   7   10   13   17    179.974
   7   10   13   28      0.026
  12   10   13   17      0.026
  12   10   13   28    179.974
   8   11   14    1      0.026
   8   11   14   19    179.974
  15   11   14    1    179.974
  15   11   14   19      0.026
   8   11   15   20    179.974
   8   11   15   29      0.026
  14   11   15   20      0.026
  14   11   15   29    179.974
  10   12   16   21      0.026
  10   12   16   30    179.974
  27   12   16   21    179.974
  27   12   16   30      0.026
  10   13   17   21      0.026
  10   13   17   31    179.974
  28   13   17   21    179.974
  28   13   17   31      0.026
   1   14   19   22    179.974
   1   14   19   33      0.026
  11   14   19   22      0.026
  11   14   19   33    179.974
  11   15   20   22      0.026
  11   15   20   34    179.974
  29   15   20   22    179.974
  29   15   20   34      0.026
  12   16   21    2    179.974
  12   16   21   17      0.026
  30   16   21    2      0.026
  30   16   21   17    179.974
  13   17   21    2    179.974
  13   17   21   16      0.026
  31   17   21    2      0.026
  31   17   21   16    179.974
  14   19   22   20      0.026
  14   19   22   35    179.974
  33   19   22   20    179.974
  33   19   22   35      0.026
  15   20   22   19      0.026
  15   20   22   35    179.974
  34   20   22   19    179.974
  34   20   22   35      0.026


CHIRAL ATOMS
  34   20   22   35      0.026
  34   20   22   35      0.026