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Niflumic Acid
Niflumic Acid ID: B184443
CAS:4394-00-7
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(c(C(=O)O)cccn1)Nc1cc(C(F)(F)F)ccc1	
FORMULA: C13H9F3N2O2
MASS: 282.2180
EXACT MASS: 282.0616122
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7500     0.0000 
   C   3    2.6770     3.4101     0.0000 
   C   4    1.2900     0.7426     3.9320     0.0000 
   N   5    0.7504     1.2993     2.5707     1.4917     0.0000 
   C   6    2.2250     2.9750     0.7468     3.4020     1.9581     0.0000 
   N   7    0.7432     1.2951     2.2250     1.9705     1.2917     1.9609 
   C   8    1.2885     1.9727     1.9673     2.2292     0.7375     1.2843 
   C   9    1.4875     2.2375     1.2864     2.6811     1.2843     0.7375 
   O  10    1.9686     1.2822     4.6411     0.7458     2.2375     4.1356 
   F  11    2.5665     3.2384     0.7432     3.8565     2.6729     1.2875 
   F  12    3.4060     4.1451     0.7458     4.6434     3.2378     1.2935 
   F  13    3.3342     4.0456     0.7425     4.6111     3.2936     1.4767 
   O  14    1.4900     1.2875     3.8637     0.7391     1.2931     3.2384 
   C  15    1.2879     0.7391     3.7167     1.2875     1.9732     3.4043 
   C  16    2.6800     3.4125     1.2875     3.7167     2.2250     0.7432 
   C  17    2.5769     3.2466     1.9735     3.4051     1.9609     1.2917 
   C  18    1.2875     1.4900     2.6800     2.2326     1.9735     2.5748 
   C  19    1.9641     2.5778     2.2255     2.6780     1.2786     1.4787 
   C  20    1.4900     1.2875     3.4125     1.9678     2.2404     3.2450 

              N   7      C   8      C   9      O  10      F  11      F  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.4874     0.0000 
   C   9    1.2885     0.7432     0.0000 
   O  10    2.5774     2.9750     3.4086     0.0000 
   F  11    1.9568     2.2270     1.4838     4.5146     0.0000 
   F  12    2.9708     2.5778     1.9673     5.3621     1.2915     0.0000 
   F  13    2.7989     2.7084     2.0130     5.3024     0.9075     0.5695 
   O  14    2.2333     1.9686     2.5774     1.2885     3.9292     4.5256 
   C  15    1.4917     2.5764     2.6841     1.4807     3.4020     4.4625 
   C  16    2.5728     1.4875     1.2843     4.4625     1.9653     1.4879 
   C  17    2.6819     1.2885     1.4874     4.1408     2.5792     2.2383 
   C  18    0.7468     2.2342     1.9728     2.6785     2.2250     3.4084 
   C  19    2.2249     0.7375     1.2792     3.4084     2.6717     2.6785 
   C  20    1.2972     2.6875     2.5856     2.2233     2.9750     4.1471 

              F  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   F  13    0.0000 
   O  14    4.5846     0.0000 
   C  15    4.2736     1.9637     0.0000 
   C  16    1.8870     3.4101     3.9348     0.0000 
   C  17    2.6218     2.9750     3.8649     0.7504     0.0000 
   C  18    3.1275     2.6820     1.2900     3.2425     3.4126     0.0000 
   C  19    2.9492     2.2333     3.2376     1.2859     0.7418     2.9717 
   C  20    3.8770     2.5750     0.7426     3.8699     3.9428     0.7500 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    3.4086     0.0000 



ATOMIC CHARGES
   C   1    0.1580747190
   C   2    0.1130142542
   C   3    0.4186193533
   C   4    0.3905159581
   N   5   -0.1939666920
   C   6    0.0727107166
   N   7   -0.2271655942
   C   8    0.0720740163
   C   9    0.0204081932
   O  10   -0.2404476399
   F  11   -0.1658571476
   F  12   -0.1658571476
   F  13   -0.1658571476
   O  14   -0.2404476399
   C  15    0.0110584688
   C  16    0.0039361385
   C  17    0.0012774160
   C  18    0.1003797541
   C  19    0.0165435667
   C  20    0.0209864538


BOND ANGLES
   2    1    5  Car  Car  Npl    119.982
   2    1    7  Car  Car  Nar    120.301
   5    1    7  Npl  Car  Nar    119.717
   1    2    4  Car  Car  Cac    119.589
   1    2   15  Car  Car  Car    119.746
   4    2   15  Cac  Car  Car    120.665
   6    3   11  Car   C3    F    119.556
   6    3   12  Car   C3    F    120.143
   6    3   13  Car   C3    F    165.143
  11    3   12    F   C3    F    120.301
  11    3   13    F   C3    F     75.301
  12    3   13    F   C3    F     45.000
   2    4   10  Car  Cac O.co2    118.951
   2    4   14  Car  Cac O.co2    120.665
  10    4   14 O.co2  Cac O.co2    120.383
   1    5    8  Car  Npl  Car    119.982
   3    6    9   C3  Car  Car    120.143
   3    6   16   C3  Car  Car    119.556
   9    6   16  Car  Car  Car    120.301
   1    7   18  Car  Nar  Car    119.556
   5    8    9  Npl  Car  Car    120.301
   5    8   19  Npl  Car  Car    120.184
   9    8   19  Car  Car  Car    119.514
   6    9    8  Car  Car  Car    120.301
   2   15   20  Car  Car  Car    120.665
   6   16   17  Car  Car  Car    119.717
  16   17   19  Car  Car  Car    119.016
   7   18   20  Nar  Car  Car    120.143
   8   19   17  Car  Car  Car    121.150
  15   20   18  Car  Car  Car    119.589


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