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4-(2-imidazol-1-ylethoxy)benzoic acid
4-(2-imidazol-1-ylethoxy)benzoic acid ID: AN-36691
CAS:78218-09-4
Supplier:AN PharmaTech Co Ltd

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SMILES:O(CCn1ccnc1)c1ccc(cc1)C(=O)O	53001
FORMULA: C12H12N2O3
MASS: 232.2353
EXACT MASS: 232.0847923
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.5826     0.0000 
   O   3    4.5826     1.7321     0.0000 
   N   4    2.6457     7.0000     6.5574     0.0000 
   N   5    4.2636     8.5367     7.9451     1.6180     0.0000 
   C   6    1.7320     6.2450     6.0000     1.0000     2.5876     0.0000 
   C   7    1.0000     5.2915     5.0000     1.7320     3.3317     1.0000 
   C   8    1.0000     3.6056     3.6055     3.4641     5.0579     2.6457 
   C   9    3.0883     7.0327     6.3478     1.0001     1.6181     1.7820 
   C  10    3.5128     7.9669     7.5571     1.0000     1.0000     1.7820 
   C  11    1.7321     3.0000     3.4641     4.3589     5.9717     3.4641 
   C  12    1.7320     3.4641     3.0000     3.6055     5.0902     3.0000 
   C  13    3.0000     1.7321     1.7320     5.2915     6.8112     4.5826 
   C  14    2.6458     2.0000     2.6458     5.1962     6.7872     4.3589 
   C  15    2.6457     2.6458     2.0000     4.5826     6.0262     4.0000 
   C  16    4.0554     8.0135     7.2617     1.6181     1.0000     2.5876 
   C  17    4.0000     1.0001     1.0000     6.2450     7.7329     5.5678 
   H  18    2.1828     6.7558     6.5860     1.0813     2.4337     0.6200 
   H  19    1.4155     5.9981     5.9239     1.5968     3.1347     0.6200 
   H  20    1.0813     4.8263     4.4225     2.1828     3.7158     1.5967 
   H  21    1.5967     5.6192     5.1440     1.4156     2.9195     1.0813 
   H  22    2.9448     6.5848     5.8092     1.4537     2.2160     1.9763 
   H  23    3.6765     8.2210     7.9258     1.4537     1.4537     1.9763 
   H  24    1.8397     3.3533     4.0130     4.4726     6.0895     3.5192 
   H  25    1.8396     4.0130     3.3533     3.2069     4.6137     2.7431 
   H  26    3.1408     1.7732     2.8292     5.7415     7.3442     4.8708 
   H  27    3.1407     2.8292     1.7732     4.8212     6.1759     4.3433 
   H  28    4.5404     8.2988     7.4331     2.2160     1.4537     3.1609 
   H  29    5.1927     0.6200     1.8397     7.5792     9.1000     6.8428 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.0886     3.7046     0.0000 
   C  10    2.6766     4.3964     1.6181     0.0000 
   C  11    2.6458     1.0001     4.6797     5.2445     0.0000 
   C  12    2.0000     1.0000     3.5686     4.5981     1.7321     0.0000 
   C  13    3.6055     2.0000     5.3006     6.2695     1.7321     1.7320 
   C  14    3.4641     1.7321     5.3932     6.1232     1.0000     2.0000 
   C  15    3.0000     1.7320     4.4633     5.5796     2.0000     1.0000 
   C  16    3.0608     4.7031     1.0000     1.6181     5.6742     4.5513 
   C  17    4.5826     3.0000     6.1873     7.2316     2.6458     2.6457 
   H  18    1.5967     3.1512     2.0509     1.4934     3.8917     3.5889 
   H  19    1.0812     2.4059     2.3986     2.2510     3.1021     2.9561 
   H  20    0.6200     1.4156     2.2946     3.1692     2.4060     1.4332 
   H  21    0.6200     2.1828     1.5290     2.4139     3.1512     2.1943 
   H  22    1.9696     3.4125     0.6199     2.2160     4.4089     3.1347 
   H  23    2.9537     4.6191     2.2161     0.6200     5.3971     4.9358 
   H  24    2.8292     1.4158     4.9130     5.2919     0.6200     2.2901 
   H  25    1.7732     1.4157     3.0480     4.2069     2.2901     0.6200 
   H  26    4.0130     2.2901     5.9816     6.6473     1.4158     2.6200 
   H  27    3.3533     2.2900     4.5752     5.8207     2.6200     1.4158 
   H  28    3.5404     5.1145     1.4537     2.2160     6.1025     4.8601 
   H  29    5.8809     4.2101     7.5762     8.5527     3.6200     4.0131 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   C  15    1.0000     1.7321     0.0000 
   C  16    6.2821     6.3930     5.4210     0.0000 
   C  17    1.0000     1.7321     1.7320     7.1510     0.0000 
   H  18    5.1245     4.8281     4.5875     2.6729     6.1176     0.0000 
   H  19    4.3997     4.0506     3.9399     3.2017     5.3983     0.7971 
   H  20    3.1102     3.1022     2.4267     3.2945     4.0630     2.2064 
   H  21    3.8981     3.8917     3.1670     2.5234     4.8384     1.6889 
   H  22    4.8572     5.0410     3.9749     1.4537     5.7067     2.3870 
   H  23    6.5554     6.3204     5.9313     2.2160     7.5360     1.5105 
   H  24    2.2901     1.4158     2.6200     5.8900     3.1408     3.8653 
   H  25    2.2900     2.6200     1.4158     4.0113     3.1407     3.3572 
   H  26    1.4158     0.6200     2.2901     6.9816     1.8397     5.3074 
   H  27    1.4157     2.2901     0.6200     5.4900     1.8396     4.9496 
   H  28    6.5761     6.7663     5.6714     0.6200     7.4019     3.2828 
   H  29    2.2901     2.6200     3.1408     8.5485     1.4158     7.3612 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.6888     0.0000 
   H  21    1.4516     0.7970     0.0000 
   H  22    2.5515     2.0053     1.3522     0.0000 
   H  23    2.3074     3.5047     2.8036     2.7974     0.0000 
   H  24    3.0690     2.7170     3.3946     4.7106     5.3737     0.0000 
   H  25    2.8258     1.1540     1.7991     2.5729     4.5995     2.8059 
   H  26    4.5177     3.6871     4.4690     5.6451     6.8120     1.6200 
   H  27    4.3562     2.7467     3.4184     4.0370     6.2195     3.2400 
   H  28    3.7796     3.6991     2.9655     1.7288     2.7974     6.3590 
   H  29    6.6082     5.3996     6.1882     7.1096     8.8191     3.9665 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    3.2400     0.0000 
   H  27    1.6200     2.8059     0.0000 
   H  28    4.2867     7.3673     5.6759     0.0000 
   H  29    4.5380     2.3716     3.2380     8.8120     0.0000 



ATOMIC CHARGES
   O   1   -0.4901987467
   O   2   -0.4771244589
   O   3   -0.2451308134
   N   4   -0.3335866171
   N   5   -0.2440627874
   C   6    0.0582757051
   C   7    0.1074298711
   C   8    0.1206273264
   C   9    0.0241237652
   C  10    0.0959948767
   C  11   -0.0191647349
   C  12   -0.0191647349
   C  13    0.0590569965
   C  14   -0.0443203571
   C  15   -0.0443203571
   C  16    0.0453728275
   C  17    0.3368046530
   H  18    0.0525543819
   H  19    0.0525543819
   H  20    0.0714414466
   H  21    0.0714414466
   H  22    0.0824640809
   H  23    0.1028539900
   H  24    0.0654209549
   H  25    0.0654209549
   H  26    0.0626769043
   H  27    0.0626769043
   H  28    0.0844739886
   H  29    0.2954081512


BOND ANGLES
   7    1    8   C3   O3  Car    120.001
  17    2   29   C2   O3   HO    119.998
   6    4    9   C3  Nar  Car    125.997
   6    4   10   C3  Nar  Car    125.999
   9    4   10  Car  Nar  Car    108.004
  10    5   16  Car  Nar  Car    108.002
   4    6    7  Nar   C3   C3    120.001
   4    6   18  Nar   C3   HC     80.004
   4    6   19  Nar   C3   HC    160.002
   7    6   18   C3   C3   HC    159.996
   7    6   19   C3   C3   HC     79.997
  18    6   19   HC   C3   HC     79.999
   1    7    6   O3   C3   C3    120.001
   1    7   20   O3   C3   HC     80.004
   1    7   21   O3   C3   HC    159.993
   6    7   20   C3   C3   HC    159.996
   6    7   21   C3   C3   HC     80.006
  20    7   21   HC   C3   HC     79.990
   1    8   11   O3  Car  Car    119.998
   1    8   12   O3  Car  Car    120.001
  11    8   12  Car  Car  Car    120.001
   4    9   16  Nar  Car  Car    107.995
   4    9   22  Nar  Car   HC    126.003
  16    9   22  Car  Car   HC    126.003
   4   10    5  Nar  Car  Nar    107.997
   4   10   23  Nar  Car   HC    126.007
   5   10   23  Nar  Car   HC    125.996
   8   11   14  Car  Car  Car    119.998
   8   11   24  Car  Car   HC    120.000
  14   11   24  Car  Car   HC    120.002
   8   12   15  Car  Car  Car    120.001
   8   12   25  Car  Car   HC    119.998
  15   12   25  Car  Car   HC    120.002
  14   13   15  Car  Car  Car    120.001
  14   13   17  Car  Car   C2    119.998
  15   13   17  Car  Car   C2    120.001
  11   14   13  Car  Car  Car    119.998
  11   14   26  Car  Car   HC    120.002
  13   14   26  Car  Car   HC    120.000
  12   15   13  Car  Car  Car    120.001
  12   15   27  Car  Car   HC    120.002
  13   15   27  Car  Car   HC    119.998
   5   16    9  Nar  Car  Car    108.003
   5   16   28  Nar  Car   HC    126.000
   9   16   28  Car  Car   HC    125.997
   2   17    3   O3   C2   O2    120.001
   2   17   13   O3   C2  Car    119.998
   3   17   13   O2   C2  Car    120.001


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