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3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoic acid
3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoic acid ID: AN-9133
CAS:859155-81-0
Supplier:AN PharmaTech Co Ltd

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SMILES:o1nc(nc1CC)c1cc(ccc1)C(=O)O	24206741
FORMULA: C11H10N2O3
MASS: 218.2087
EXACT MASS: 218.0691422
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.9716     0.0000 
   O   3    5.0902     1.7320     0.0000 
   N   4    1.6180     4.6797     3.5687     0.0000 
   N   5    0.9999     5.2445     4.5981     1.6180     0.0000 
   C   6    2.5876     3.4641     3.0000     1.7820     1.7820     0.0000 
   C   7    1.6180     4.3589     3.6056     1.0000     1.0000     1.0000 
   C   8    1.7821     6.3805     5.0777     1.7820     2.5876     3.5202 
   C   9    1.0000     5.6742     4.5513     0.9999     1.6180     2.5876 
   C  10    3.3317     2.6457     2.0000     2.0886     2.6767     1.0001 
   C  11    4.2636     1.7320     1.7320     3.0883     3.5129     1.7321 
   C  12    3.0608     3.6056     3.6055     2.6767     2.0886     1.0000 
   C  13    4.5663     2.0000     2.6458     3.6779     3.6779     2.0000 
   C  14    4.0553     3.0000     3.4641     3.5129     3.0883     1.7320 
   C  15    2.0886     7.3371     6.0720     2.6767     3.0608     4.3155 
   C  16    5.0580     1.0000     1.0000     3.7046     4.3965     2.6458 
   H  17    2.3986     6.6959     5.2893     2.2510     3.2017     4.0269 
   H  18    2.0509     5.9058     4.5324     1.4934     2.6728     3.2752 
   H  19    3.3268     2.8292     1.7732     1.8744     2.8379     1.4158 
   H  20    2.8743     4.2100     4.2100     2.8378     1.8744     1.4157 
   H  21    5.1830     1.7733     2.8292     4.2849     4.2849     2.6200 
   H  22    4.4415     3.3533     4.0130     4.0543     3.4493     2.2900 
   H  23    1.5937     7.1934     6.0431     2.5190     2.5916     4.0108 
   H  24    2.4703     7.9355     6.6893     3.2622     3.4684     4.8468 
   H  25    2.6370     7.5292     6.1634     2.9585     3.5762     4.6828 
   H  26    6.4712     0.6200     1.8397     5.1108     5.7847     4.0130 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5877     0.0000 
   C   9    1.6180     1.0001     0.0000 
   C  10    1.7321     3.8543     3.0608     0.0000 
   C  11    2.6458     4.8530     4.0554     1.0000     0.0000 
   C  12    1.7320     4.3155     3.3317     1.7321     2.0000     0.0000 
   C  13    3.0000     5.4574     4.5663     1.7321     1.0001     1.7320 
   C  14    2.6457     5.2268     4.2636     2.0000     1.7321     1.0000 
   C  15    3.3318     0.9999     1.7321     4.7650     5.7644     5.0064 
   C  16    3.4641     5.3866     4.7031     1.7320     1.0000     3.0000 
   H  17    3.1347     0.6200     1.5968     4.2586     5.2464     4.8667 
   H  18    2.4337     0.6200     1.0813     3.4639     4.4500     4.1544 
   H  19    1.8397     3.5519     2.8743     0.6200     1.4158     2.2901 
   H  20    1.8396     4.3267     3.3268     2.2901     2.6200     0.6200 
   H  21    3.6200     6.0662     5.1830     2.2901     1.4158     2.2901 
   H  22    3.1407     5.7278     4.7469     2.6200     2.2901     1.4158 
   H  23    3.0114     1.1765     1.5200     4.5714     5.5602     4.6146 
   H  24    3.8518     1.6200     2.2901     5.3457     6.3429     5.4829 
   H  25    3.7285     1.1766     2.1115     5.0281     6.0257     5.4409 
   H  26    4.8708     6.7619     6.1105     3.1407     2.2900     4.2100 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    6.2983     5.9655     0.0000 
   C  16    1.7321     2.6458     6.3490     0.0000 
   H  17    5.9156     5.7510     1.0812     5.6961     0.0000 
   H  18    5.1317     5.0063     1.5967     4.9066     0.7971     0.0000 
   H  19    2.2901     2.6200     4.5096     1.8397     3.8897     3.0941 
   H  20    2.2900     1.4158     4.9151     3.6200     4.9110     4.2538 
   H  21    0.6200     1.4158     6.9150     1.8397     6.5146     5.7269 
   H  22    1.4157     0.6200     6.4191     3.1408     6.2713     5.5441 
   H  23    6.0103     5.5958     0.6200     6.2231     1.5200     1.7880 
   H  24    6.8413     6.4589     0.6200     6.9511     1.6309     2.2128 
   H  25    6.6320     6.3742     0.6200     6.5316     0.8924     1.6343 
   H  26    2.6200     3.6200     7.7361     1.4158     7.0363     6.2571 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    2.8059     2.8059     0.0000 
   H  22    3.2400     1.6200     1.6199     0.0000 
   H  23    4.3924     4.4650     6.6302     6.0138     0.0000 
   H  24    5.1115     5.3417     7.4601     6.8859     0.8768     0.0000 
   H  25    4.7062     5.3989     7.2419     6.8566     1.2400     0.8768 
   H  26    3.2380     4.8184     2.3716     3.9665     7.6297     8.3432 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    7.8900     0.0000 



ATOMIC CHARGES
   O   1   -0.3377155770
   O   2   -0.4771243019
   O   3   -0.2451305616
   N   4   -0.1913394900
   N   5   -0.0560957005
   C   6    0.0232177347
   C   7    0.2020740428
   C   8    0.0237213011
   C   9    0.2274039022
   C  10   -0.0369623700
   C  11    0.0595032455
   C  12   -0.0509017422
   C  13   -0.0477344571
   C  14   -0.0603130878
   C  15   -0.0567810324
   C  16    0.3368214391
   H  17    0.0357795139
   H  18    0.0357795139
   H  19    0.0632666483
   H  20    0.0624595075
   H  21    0.0625642983
   H  22    0.0617976660
   H  23    0.0234337850
   H  24    0.0234337850
   H  25    0.0234337850
   H  26    0.2954081521


BOND ANGLES
   5    1    9  Nar   O2  Car    108.000
  16    2   26   C2   O3   HO    120.002
   7    4    9  Car  Nar  Car    108.001
   1    5    7   O2  Nar  Car    108.001
   7    6   10  Car  Car  Car    119.998
   7    6   12  Car  Car  Car    120.001
  10    6   12  Car  Car  Car    120.001
   4    7    5  Nar  Car  Nar    107.997
   4    7    6  Nar  Car  Car    126.001
   5    7    6  Nar  Car  Car    126.001
   9    8   15  Car   C3   C3    120.003
   9    8   17  Car   C3   HC    159.998
   9    8   18  Car   C3   HC     79.998
  15    8   17   C3   C3   HC     79.999
  15    8   18   C3   C3   HC    159.999
  17    8   18   HC   C3   HC     80.000
   1    9    4   O2  Car  Nar    108.000
   1    9    8   O2  Car   C3    125.998
   4    9    8  Nar  Car   C3    126.002
   6   10   11  Car  Car  Car    119.998
   6   10   19  Car  Car   HC    120.000
  11   10   19  Car  Car   HC    120.002
  10   11   13  Car  Car  Car    119.998
  10   11   16  Car  Car   C2    120.001
  13   11   16  Car  Car   C2    120.001
   6   12   14  Car  Car  Car    120.001
   6   12   20  Car  Car   HC    119.998
  14   12   20  Car  Car   HC    120.002
  11   13   14  Car  Car  Car    120.001
  11   13   21  Car  Car   HC    119.998
  14   13   21  Car  Car   HC    120.001
  12   14   13  Car  Car  Car    120.001
  12   14   22  Car  Car   HC    120.002
  13   14   22  Car  Car   HC    119.998
   8   15   23   C3   C3   HC     89.997
   8   15   24   C3   C3   HC    179.974
   8   15   25   C3   C3   HC     90.003
  23   15   24   HC   C3   HC     90.000
  23   15   25   HC   C3   HC    179.974
  24   15   25   HC   C3   HC     90.000
   2   16    3   O3   C2   O2    120.001
   2   16   11   O3   C2  Car    120.001
   3   16   11   O2   C2  Car    119.999


TORSION ANGLES
   9    1    5    7      0.026
   5    1    9    4      0.026
   5    1    9    8    179.974
  26    2   16    3      0.026
  26    2   16   11    179.974
   9    4    7    5      0.026
   9    4    7    6    179.974
   7    4    9    1      0.026
   7    4    9    8    179.974
   1    5    7    4      0.026
   1    5    7    6    179.974
  10    6    7    4      0.026
  10    6    7    5    179.974
  12    6    7    4    179.974
  12    6    7    5      0.026
   7    6   10   11    179.974
   7    6   10   19      0.026
  12    6   10   11      0.026
  12    6   10   19    179.974
   7    6   12   14    179.974
   7    6   12   20      0.026
  10    6   12   14      0.026
  10    6   12   20    179.974
  15    8    9    1      0.026
  15    8    9    4    179.974
  17    8    9    1    179.974
  17    8    9    4      0.026
  18    8    9    1    179.974
  18    8    9    4      0.026
   9    8   15   23      0.026
   9    8   15   24      0.026
   9    8   15   25    179.974
  17    8   15   23    179.974
  17    8   15   24    179.974
  17    8   15   25      0.026
  18    8   15   23    179.974
  18    8   15   24    179.974
  18    8   15   25      0.026
   6   10   11   13      0.026
   6   10   11   16    179.974
  19   10   11   13    179.974
  19   10   11   16      0.026
  10   11   13   14      0.026
  10   11   13   21    179.974
  16   11   13   14    179.974
  16   11   13   21      0.026
  10   11   16    2    179.974
  10   11   16    3      0.026
  13   11   16    2      0.026
  13   11   16    3    179.974
   6   12   14   13      0.026
   6   12   14   22    179.974
  20   12   14   13    179.974
  20   12   14   22      0.026
  11   13   14   12      0.026
  11   13   14   22    179.974
  21   13   14   12    179.974
  21   13   14   22      0.026