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Nicotinic acid N-oxide
Nicotinic acid N-oxide ID: API-45663
CAS:2398-81-4
Supplier:APIchem

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SMILES:[O-][n+]1cc(ccc1)C(=O)O	ChemMol.com
FORMULA: C6H5NO3
MASS: 139.1088
EXACT MASS: 139.0269430
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3589     0.0000 
   O   3    3.6056     1.7320     0.0000 
   N   4    1.0000     3.4641     3.0000     0.0000 
   C   5    2.6458     1.7320     1.7320     1.7321     0.0000 
   C   6    1.7321     2.6457     2.0000     1.0001     1.0000     0.0000 
   C   7    3.0000     2.0000     2.6458     2.0000     1.0001     1.7321 
   C   8    2.6457     3.0000     3.4641     1.7320     1.7321     2.0000 
   C   9    1.7320     3.6056     3.6055     1.0000     2.0000     1.7321 
   C  10    3.4641     1.0000     1.0000     2.6458     1.0000     1.7320 
   H  11    1.8397     2.8292     1.7732     1.4158     1.4158     0.6200 
   H  12    3.6200     1.7733     2.8292     2.6200     1.4158     2.2901 
   H  13    3.1407     3.3533     4.0130     2.2900     2.2901     2.6200 
   H  14    1.8396     4.2100     4.2100     1.4157     2.6200     2.2901 
   H  15    4.8708     0.6200     1.8397     4.0130     2.2900     3.1407 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7320     1.0000     0.0000 
   C  10    1.7321     2.6458     3.0000     0.0000 
   H  11    2.2901     2.6200     2.2901     1.8397     0.0000 
   H  12    0.6200     1.4158     2.2901     1.8397     2.8059     0.0000 
   H  13    1.4157     0.6200     1.4158     3.1408     3.2400     1.6199 
   H  14    2.2900     1.4158     0.6200     3.6200     2.8059     2.8059 
   H  15    2.6200     3.6200     4.2100     1.4158     3.2380     2.3716 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    1.6200     0.0000 
   H  15    3.9665     4.8184     0.0000 



ATOMIC CHARGES
   O   1   -0.6197594019
   O   2   -0.4769877802
   O   3   -0.2449101872
   N   4   -0.1766407153
   C   5    0.1234279287
   C   6    0.1967991483
   C   7   -0.0363481673
   C   8    0.0041420299
   C   9    0.1828602231
   C  10    0.3426091050
   H  11    0.1398028111
   H  12    0.0629450688
   H  13    0.0677252018
   H  14    0.1389240972
   H  15    0.2954106381


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


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