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5-(4-chlorophenyl)-3-isoxazolecarboxylic acid

5-(4-chlorophenyl)-3-isoxazolecarboxylic acid ID: BBC/502
CAS:33282-22-3
Supplier:Aronis

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SMILES:c1(noc(c1)c1ccc(cc1)Cl)C(=O)O	
FORMULA: C10H6ClNO3
MASS: 223.6125
EXACT MASS: 223.0036207
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.3671     0.0000 
   C   3    1.3091     2.1521     0.0000 
   C   4    2.1615     2.1785     1.3170     0.0000 
   O   5    2.1784     1.3308     2.1550     1.3671     0.0000 
   C   6    1.3258     2.4170     2.3404     3.4375     3.4691     0.0000 
   C   7    3.4280     3.4609     2.3403     1.3168     2.4105     4.6439 
   O   8    2.3169     3.6169     2.7711     4.0655     4.4668     1.3365 
   C   9    4.4248     4.0962     3.5191     2.2795     2.8149     5.7160 
   C  10    4.0229     4.4326     2.7360     2.2865     3.5921     5.0349 
   O  11    2.3309     2.8776     3.5550     4.4790     4.1578     1.3328 
   C  12    6.0467     6.0914     4.8539     3.9716     4.9301     7.1943 
   C  13    5.6638     5.4282     4.6345     3.5027     4.1556     6.9190 
   C  14    5.3470     5.6767     4.0647     3.4999     4.7078     6.3595 
  Cl  15    7.3599     7.4032     6.1512     5.2909     6.2202     8.4897 

              C   7      O   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    5.0714     0.0000 
   C   9    1.3137     6.2884     0.0000 
   C  10    1.3298     5.1158     2.2934     0.0000 
   O  11    5.7585     2.2702     6.7111     6.2876     0.0000 
   C  12    2.6548     7.4012     2.2974     2.3091     8.3730     0.0000 
   C  13    2.2950     7.3584     1.3411     2.6491     7.9786     1.3035 
   C  14    2.2998     6.3785     2.6535     1.3290     7.6165     1.3403 
  Cl  15    3.9741     8.6366     3.4980     3.5209     9.6831     1.3194 

              C  13      C  14     Cl  15
              ---------------------------------
   C  13    0.0000 
   C  14    2.2879     0.0000 
  Cl  15    2.2626     2.3141     0.0000 



ATOMIC CHARGES
   C   1    0.2023125108
   N   2   -0.0701791286
   C   3    0.0693455917
   C   4    0.1771065096
   O   5   -0.3531908140
   C   6    0.4083869167
   C   7    0.0372843450
   O   8   -0.2387279370
   C   9    0.0039852031
   C  10    0.0039852031
   O  11   -0.2387279370
   C  12    0.0576741336
   C  13    0.0114949246
   C  14    0.0114949246
  Cl  15   -0.0822444460


BOND ANGLES
   2    1    3  Nar  Car  Car    107.038
   2    1    6  Nar  Car  Cac    127.668
   3    1    6  Car  Car  Cac    125.293
   1    2    5  Car  Nar   O2    107.685
   1    3    4  Car  Car  Car    110.789
   3    4    7  Car  Car  Car    125.386
   3    4    5  Car  Car   O2    106.799
   5    4    7   O2  Car  Car    127.815
   2    5    4  Nar   O2  Car    107.689
   1    6    8  Car  Cac O.co2    120.974
   1    6   11  Car  Cac O.co2    122.497
   8    6   11 O.co2  Cac O.co2    116.529
   4    7    9  Car  Car  Car    120.124
   4    7   10  Car  Car  Car    119.522
   9    7   10  Car  Car  Car    120.354
   7    9   13  Car  Car  Car    119.648
   7   10   14  Car  Car  Car    119.762
  14   12   15  Car  Car   Cl    120.932
  13   12   14  Car  Car  Car    119.844
  13   12   15  Car  Car   Cl    119.224
   9   13   12  Car  Car  Car    120.613
  10   14   12  Car  Car  Car    119.780


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