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4-Nitrosalicylic acid
4-Nitrosalicylic acid ID: API-41487
CAS:619-19-2
Supplier:APIchem

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SMILES:Oc1c(ccc([N+](=O)[O-])c1)C(=O)O	ChemMol.com
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    3.0000     0.0000 
   O   3    1.7321     1.7320     0.0000 
   O   4    4.3589     5.0000     5.2915     0.0000 
   O   5    3.6056     5.2915     5.0000     1.7320     0.0000 
   N   6    3.4641     4.5826     4.5826     1.0000     1.0000     0.0000 
   C   7    1.7321     1.7320     1.7320     3.6055     3.6055     3.0000 
   C   8    1.0001     2.6457     2.0000     3.4641     3.0000     2.6457 
   C   9    2.6458     3.6055     3.6055     1.7320     1.7320     1.0000 
   C  10    1.7321     3.4641     3.0000     2.6457     2.0000     1.7320 
   C  11    2.6458     2.0000     2.6457     3.0000     3.4641     2.6457 
   C  12    3.0000     3.0000     3.4641     2.0000     2.6457     1.7320 
   C  13    2.0000     1.0000     1.0000     4.5826     4.5826     4.0000 
   H  14    1.8397     4.0130     3.3533     2.8292     1.7733     1.8397 
   H  15    3.1409     1.7733     2.8292     3.3533     4.0130     3.1408 
   H  16    3.6201     3.3533     4.0130     1.7733     2.8292     1.8397 
   H  17    0.6200     3.6200     2.2901     4.4726     3.4849     3.5192 
   H  18    3.3533     0.6200     1.8396     5.6200     5.8808     5.1927 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     1.0000     0.0000 
   C  11    1.0000     1.7320     1.7320     2.0000     0.0000 
   C  12    1.7320     2.0000     1.0000     1.7320     1.0000     0.0000 
   C  13    1.0000     1.7320     3.0000     2.6457     1.7320     2.6457 
   H  14    2.2901     1.4158     1.4158     0.6201     2.6200     2.2901 
   H  15    1.4158     2.2901     2.2901     2.6200     0.6201     1.4158 
   H  16    2.2901     2.6200     1.4158     2.2901     1.4158     0.6201 
   H  17    2.2901     1.4158     2.8292     1.8397     3.1408     3.3533 
   H  18    2.2901     3.1407     4.2100     4.0130     2.6200     3.6200 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.1408     0.0000 
   H  15    1.8397     3.2401     0.0000 
   H  16    3.1408     2.8060     1.6200     0.0000 
   H  17    2.6200     1.7320     3.6740     3.9666     0.0000 
   H  18    1.4158     4.5380     2.3716     3.9665     3.9665     0.0000 




ATOMIC CHARGES
   O   1   -0.5057223509
   O   2   -0.4770420835
   O   3   -0.2449978532
   O   4   -0.5760380573
   O   5    0.0414424980
   N   6    0.0797182889
   C   7    0.1005219055
   C   8    0.1372493039
   C   9    0.2766662631
   C  10    0.0577963131
   C  11   -0.0378113706
   C  12    0.0166000985
   C  13    0.3403631939
   H  14    0.0722457513
   H  15    0.0628903433
   H  16    0.0685407632
   H  17    0.2921673530
   H  18    0.2954096396


BOND ANGLES
   8    1   17  Car   O3   HO    120.000
  13    2   18   C2   O3   HO    120.001
   4    6    5   O-  Ntr   O2    119.999
   4    6    9   O-  Ntr  Car    120.001
   5    6    9   O2  Ntr  Car    120.001
   8    7   11  Car  Car  Car    119.999
   8    7   13  Car  Car   C2    120.001
  11    7   13  Car  Car   C2    120.001
   1    8    7   O3  Car  Car    120.001
   1    8   10   O3  Car  Car    119.998
   7    8   10  Car  Car  Car    120.001
   6    9   10  Ntr  Car  Car    120.001
   6    9   12  Ntr  Car  Car    120.001
  10    9   12  Car  Car  Car    119.999
   8   10    9  Car  Car  Car    120.001
   8   10   14  Car  Car   HC    119.997
   9   10   14  Car  Car   HC    120.002
   7   11   12  Car  Car  Car    120.001
   7   11   15  Car  Car   HC    120.002
  12   11   15  Car  Car   HC    119.997
   9   12   11  Car  Car  Car    120.001
   9   12   16  Car  Car   HC    120.002
  11   12   16  Car  Car   HC    119.997
   2   13    3   O3   C2   O2    119.999
   2   13    7   O3   C2  Car    120.001
   3   13    7   O2   C2  Car    120.001


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