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Riluzole
Riluzole ID: B184480
CAS:1744-22-5
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(nc2c(s1)cc(OC(F)(F)F)cc2)N	
FORMULA: C8H5F3N2OS
MASS: 234.1983
EXACT MASS: 234.0074685
INTERATOMIC DISTANCES

              C   1      N   2      S   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.7517     0.0000 
   S   3    0.7484     1.2125     0.0000 
   C   4    1.2096     1.2118     0.7445     0.0000 
   C   5    3.4161     3.3636     2.7789     2.2229     0.0000 
   C   6    1.2096     0.7457     1.2085     0.7500     2.6758     0.0000 
   C   7    1.9468     1.9151     1.3652     0.7463     1.4766     1.2921 
   O   8    3.1663     2.9610     2.6409     1.9630     0.7417     2.2270 
   C   9    2.4649     2.2212     2.0099     1.2875     1.2843     1.4859 
   N  10    0.7458     1.3342     1.3324     1.9325     4.1011     1.9325 
   C  11    1.9484     1.3652     1.9151     1.2956     2.5665     0.7483 
   F  12    4.1591     4.1016     3.5117     2.9675     0.7447     3.4031 
   F  13    3.0626     3.1697     2.3549     1.9610     0.7432     2.5743 
   F  14    3.8057     3.8766     3.1028     2.6789     0.7458     3.2425 
   C  15    2.4662     2.0094     2.2231     1.4900     1.9621     1.2875 

              C   7      O   8      C   9      N  10      C  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.2792     0.0000 
   C   9    0.7396     0.7411     0.0000 
   N  10    2.6516     3.8955     3.2044     0.0000 
   C  11    1.4875     1.9587     1.2822     2.6528     0.0000 
   F  12    2.2213     1.2864     1.9641     4.8384     3.2317     0.0000 
   F  13    1.2822     1.2879     1.4875     3.6839     2.6770     1.2875 
   F  14    1.9641     1.4875     1.9687     4.4322     3.2378     0.7396 
   C  15    1.2859     1.2843     0.7417     3.2053     0.7375     2.5707 

              F  13      F  14      C  15
              ---------------------------------
   F  13    0.0000 
   F  14    0.7483     0.0000 
   C  15    2.2292     2.6800     0.0000 



ATOMIC CHARGES
   C   1    0.2005607796
   N   2   -0.2214524759
   S   3   -0.0483286226
   C   4    0.0528318054
   C   5    0.5752827087
   C   6    0.0895389283
   C   7    0.0452480290
   O   8   -0.4044386996
   C   9    0.1474016946
   N  10   -0.0997640342
   C  11    0.0227889364
   F  12   -0.1328106048
   F  13   -0.1328106048
   F  14   -0.1328106048
   C  15    0.0387627647


BOND ANGLES
   2    1    3  Nar  Car   S2    107.847
   2    1   10  Nar  Car  Npl    125.984
   3    1   10   S2  Car  Npl    126.169
   1    2    6  Car  Nar  Car    107.753
   1    3    4  Car   S2  Car    108.237
   3    4    7   S2  Car  Car    132.639
   3    4    6   S2  Car  Car    107.931
   6    4    7  Car  Car  Car    119.430
   8    5   12   O3   C3    F    119.863
   8    5   13   O3   C3    F    120.301
   8    5   14   O3   C3    F    179.362
  12    5   13    F   C3    F    119.835
  12    5   14    F   C3    F     59.499
  13    5   14    F   C3    F     60.336
   2    6   11  Nar  Car  Car    132.066
   2    6    4  Nar  Car  Car    108.231
   4    6   11  Car  Car  Car    119.703
   4    7    9  Car  Car  Car    120.105
   5    8    9   C3   O3  Car    120.021
   7    9    8  Car  Car   O3    119.513
   8    9   15   O3  Car  Car    120.021
   7    9   15  Car  Car  Car    120.466
   6   11   15  Car  Car  Car    120.113
   9   15   11  Car  Car  Car    120.184


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