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3-hydroxy-5-nitro-benzoic acid
3-hydroxy-5-nitro-benzoic acid ID: AN-36694
CAS:78238-14-9
Supplier:AN PharmaTech Co Ltd

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SMILES:Oc1cc(cc([N+](=O)[O-])c1)C(=O)O	820393
FORMULA: C7H5NO5
MASS: 183.1183
EXACT MASS: 183.0167723
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.6055     0.0000 
   O   3    4.3589     1.7321     0.0000 
   O   4    3.6055     5.1962     4.5826     0.0000 
   O   5    4.3589     4.5826     3.4641     1.7320     0.0000 
   N   6    3.4641     4.3589     3.6055     1.0000     1.0000     0.0000 
   C   7    2.6457     1.7320     1.7321     3.4641     3.0000     2.6458 
   C   8    2.6458     3.4641     3.0000     1.7320     1.7320     1.0000 
   C   9    3.0000     2.6458     2.0000     2.6457     2.0000     1.7320 
   C  10    1.7320     2.0000     2.6458     3.6056     3.6055     3.0000 
   C  11    1.7320     3.6055     3.6056     2.0000     2.6458     1.7321 
   C  12    1.0000     3.0000     3.4641     3.0000     3.4641     2.6458 
   C  13    3.4641     1.0000     1.0001     4.3589     3.6056     3.4641 
   H  14    3.6200     2.8292     1.7732     2.8292     1.7732     1.8397 
   H  15    1.8397     1.7732     2.8292     4.2100     4.2100     3.6200 
   H  16    1.8396     4.2100     4.2101     1.7733     2.8292     1.8397 
   H  17    0.6200     4.2100     4.8708     3.4849     4.4726     3.5191 
   H  18    4.2100     0.6200     1.8397     5.7415     5.0104     4.8708 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0001     1.0000     0.0000 
   C  10    1.0000     2.0000     1.7321     0.0000 
   C  11    2.0000     1.0001     1.7321     1.7320     0.0000 
   C  12    1.7320     1.7321     2.0000     1.0000     1.0000     0.0000 
   C  13    1.0000     2.6458     1.7321     1.7320     3.0000     2.6457 
   H  14    1.4158     1.4158     0.6200     2.2901     2.2901     2.6200 
   H  15    1.4157     2.6200     2.2901     0.6200     2.2900     1.4158 
   H  16    2.6200     1.4158     2.2901     2.2901     0.6200     1.4158 
   H  17    3.1407     2.8292     3.3533     2.2901     1.8396     1.4158 
   H  18    2.2901     4.0131     3.1408     2.6200     4.2100     3.6200 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    1.8397     0.0000 
   H  15    1.8396     2.8059     0.0000 
   H  16    3.6200     2.8059     2.8059     0.0000 
   H  17    4.0130     3.9665     2.4522     1.7320     0.0000 
   H  18    1.4158     3.2380     2.3716     4.8185     4.8185     0.0000 




ATOMIC CHARGES
   O   1   -0.5065254682
   O   2   -0.4771215086
   O   3   -0.2451260860
   O   4   -0.5760378562
   O   5    0.0414427511
   N   6    0.0797406924
   C   7    0.0686735371
   C   8    0.2774066553
   C   9    0.0297711755
   C  10   -0.0057791413
   C  11    0.0570200156
   C  12    0.1240781584
   C  13    0.3371329305
   H  14    0.0693422974
   H  15    0.0662139254
   H  16    0.0722237563
   H  17    0.2921359972
   H  18    0.2954081679


BOND ANGLES
  12    1   17  Car   O3   HO    120.001
  13    2   18   C2   O3   HO    120.001
   4    6    5   O-  Ntr   O2    120.001
   4    6    8   O-  Ntr  Car    120.001
   5    6    8   O2  Ntr  Car    119.999
   9    7   10  Car  Car  Car    120.001
   9    7   13  Car  Car   C2    119.998
  10    7   13  Car  Car   C2    120.001
   6    8    9  Ntr  Car  Car    120.001
   6    8   11  Ntr  Car  Car    120.001
   9    8   11  Car  Car  Car    119.998
   7    9    8  Car  Car  Car    119.998
   7    9   14  Car  Car   HC    120.000
   8    9   14  Car  Car   HC    120.002
   7   10   12  Car  Car  Car    120.001
   7   10   15  Car  Car   HC    119.998
  12   10   15  Car  Car   HC    120.002
   8   11   12  Car  Car  Car    120.001
   8   11   16  Car  Car   HC    119.998
  12   11   16  Car  Car   HC    120.001
   1   12   10   O3  Car  Car    120.001
   1   12   11   O3  Car  Car    119.999
  10   12   11  Car  Car  Car    120.001
   2   13    3   O3   C2   O2    120.001
   2   13    7   O3   C2  Car    120.001
   3   13    7   O2   C2  Car    119.998


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