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4-(tetrazol-1-yl)benzoic acid
4-(tetrazol-1-yl)benzoic acid ID: AN-36685
CAS:78190-05-3
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)c1ccc(n2nnnc2)cc1	674161
FORMULA: C8H6N4O2
MASS: 190.1588
EXACT MASS: 190.0490755
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    4.5826     4.5826     0.0000 
   N   4    5.0881     5.3564     1.0000     0.0000 
   N   5    6.1914     6.0499     1.6180     1.6180     0.0000 
   N   6    6.0499     6.1914     1.6180     0.9999     1.0000     0.0000 
   C   7    3.6055     3.6055     1.0000     1.7820     2.5876     2.5876 
   C   8    3.0000     3.4641     1.7320     2.0886     3.3317     3.0608 
   C   9    3.4641     3.0000     1.7320     2.6767     3.0608     3.3317 
   C  10    1.7320     1.7320     3.0000     3.6779     4.5663     4.5663 
   C  11    2.0000     2.6457     2.6457     3.0883     4.2636     4.0553 
   C  12    2.6457     2.0000     2.6457     3.5129     4.0553     4.2636 
   C  13    5.3564     5.0881     1.0000     1.6180     0.9999     1.6180 
   C  14    1.0000     1.0000     4.0000     4.6586     5.5613     5.5613 
   H  15    3.3533     4.0130     1.8396     1.8744     3.3268     2.8743 
   H  16    4.0130     3.3533     1.8397     2.8379     2.8743     3.3268 
   H  17    1.7732     2.8291     3.1407     3.4493     4.7469     4.4415 
   H  18    2.8292     1.7733     3.1408     4.0544     4.4416     4.7469 
   H  19    5.3946     4.9251     1.4537     2.2160     1.4537     2.2160 
   H  20    0.6200     1.8396     5.1927     5.7081     6.7975     6.6689 

              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     1.7320     0.0000 
   C  10    2.0000     1.7320     1.7320     0.0000 
   C  11    1.7320     1.0000     2.0000     1.0000     0.0000 
   C  12    1.7320     2.0000     1.0000     1.0000     1.7320     0.0000 
   C  13    1.7820     2.6767     2.0886     3.6779     3.5129     3.0883 
   C  14    3.0000     2.6457     2.6457     1.0000     1.7320     1.7320 
   H  15    1.4157     0.6200     2.2900     2.2900     1.4158     2.6199 
   H  16    1.4158     2.2901     0.6201     2.2901     2.6200     1.4158 
   H  17    2.2900     1.4158     2.6199     1.4157     0.6200     2.2900 
   H  18    2.2901     2.6200     1.4158     1.4158     2.2901     0.6201 
   H  19    1.9763     2.9537     1.9696     3.6729     3.6765     2.9448 
   H  20    4.2100     3.6200     4.0130     2.2901     2.6200     3.1407 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.6586     0.0000 
   H  15    2.8378     3.1407     0.0000 
   H  16    1.8744     3.1408     2.8059     0.0000 
   H  17    4.0543     1.8396     1.6200     3.2400     0.0000 
   H  18    3.4493     1.8397     3.2400     1.6200     2.8059     0.0000 
   H  19    0.6200     4.6133     3.2195     1.5862     4.2578     3.2062 
   H  20    5.9485     1.4158     3.9665     4.5380     2.3716     3.2380 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    5.9630     0.0000 



ATOMIC CHARGES
   O   1   -0.4771244625
   O   2   -0.2451308191
   N   3   -0.2002772384
   N   4   -0.0391622012
   N   5   -0.1164600954
   N   6   -0.0229575627
   C   7    0.0688100020
   C   8   -0.0353830408
   C   9   -0.0353830408
   C  10    0.0589607863
   C  11   -0.0457668321
   C  12   -0.0457668321
   C  13    0.1436485527
   C  14    0.3368033823
   H  15    0.0638921611
   H  16    0.0638921611
   H  17    0.0626282784
   H  18    0.0626282784
   H  19    0.1067403715
   H  20    0.2954081512


BOND ANGLES
  14    1   20   C2   O3   HO    120.001
   4    3    7  Nar  Nar  Car    126.001
   4    3   13  Nar  Nar  Car    107.997
   7    3   13  Car  Nar  Car    126.001
   3    4    6  Nar  Nar  Nar    108.001
   6    5   13  Nar  Nar  Car    108.000
   4    6    5  Nar  Nar  Nar    108.000
   3    7    8  Nar  Car  Car    120.001
   3    7    9  Nar  Car  Car    120.001
   8    7    9  Car  Car  Car    119.999
   7    8   11  Car  Car  Car    120.001
   7    8   15  Car  Car   HC    119.998
  11    8   15  Car  Car   HC    120.002
   7    9   12  Car  Car  Car    120.001
   7    9   16  Car  Car   HC    120.002
  12    9   16  Car  Car   HC    119.997
  11   10   12  Car  Car  Car    119.999
  11   10   14  Car  Car   C2    120.001
  12   10   14  Car  Car   C2    120.001
   8   11   10  Car  Car  Car    120.001
   8   11   17  Car  Car   HC    120.002
  10   11   17  Car  Car   HC    119.998
   9   12   10  Car  Car  Car    120.001
   9   12   18  Car  Car   HC    119.997
  10   12   18  Car  Car   HC    120.002
   3   13    5  Nar  Car  Nar    108.001
   3   13   19  Nar  Car   HC    125.999
   5   13   19  Nar  Car   HC    126.000
   1   14    2   O3   C2   O2    119.999
   1   14   10   O3   C2  Car    120.001
   2   14   10   O2   C2  Car    120.001


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