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4-Animophenyl-N-methyl methanesulfonamide
4-Animophenyl-N-methyl methanesulfonamide ID: B184389
CAS:109903-35-7
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:S(=O)(=O)(Cc1ccc(N)cc1)NC	
FORMULA: C8H12N2O2S
MASS: 200.2581
EXACT MASS: 200.0619486
INTERATOMIC DISTANCES

              S   1      O   2      O   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    0.7483     0.0000 
   O   3    0.7425     1.4775     0.0000 
   C   4    0.7396     1.2875     0.9070     0.0000 
   N   5    0.7425     0.9045     1.0500     1.4702     0.0000 
   C   6    1.2875     1.9711     0.9305     0.7463     1.8893     0.0000 
   C   7    2.6729     3.4034     2.0589     2.2239     3.1059     1.4776 
   N   8    3.3956     4.1326     2.7498     2.9650     3.7837     2.2187 
   C   9    2.2280     2.9763     1.5251     1.9661     2.5287     1.2848 
   C  10    2.5667     3.2366     2.1113     1.9630     3.1381     1.2792 
   C  11    1.4797     2.2280     0.7894     1.2813     1.8240     0.7375 
   C  12    1.9612     2.5750     1.6643     1.2875     2.6101     0.7354 
   C  13    1.2835     1.6449     1.1118     1.8815     0.7441     2.0403 

              C   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.7411     0.0000 
   C   9    0.7439     1.2793     0.0000 
   C  10    0.7292     1.2777     1.2781     0.0000 
   C  11    1.2876     1.9622     0.7483     1.4787     0.0000 
   C  12    1.2706     1.9513     1.4751     0.7370     1.2750     0.0000 
   C  13    2.9471     3.5451     2.2669     3.1520     1.6920     2.7706 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   S   1    0.0616256713
   O   2   -0.1557857856
   O   3   -0.1557857856
   C   4    0.1968756801
   N   5   -0.0801299923
   C   6    0.0030626785
   C   7    0.0890738526
   N   8   -0.1280575219
   C   9    0.0177856403
   C  10    0.0177856403
   C  11   -0.0011322308
   C  12   -0.0011322308
   C  13    0.1358143840


BOND ANGLES
   2    1    3   O2  So2   O2    164.703
   2    1    4   O2  So2   C3    119.831
   2    1    5   O2  So2   N3     74.703
   3    1    4   O2  So2   C3     75.466
   3    1    5   O2  So2   N3     90.000
   4    1    5   C3  So2   N3    165.466
   1    4    6  So2   C3  Car    120.105
   1    5   13  So2   N3   C3    119.408
   4    6   11   C3  Car  Car    119.430
   4    6   12   C3  Car  Car    120.662
  11    6   12  Car  Car  Car    119.908
   8    7   10  Npl  Car  Car    120.673
   9    7   10  Car  Car  Car    120.364
   8    7    9  Npl  Car  Car    118.962
   7    9   11  Car  Car  Car    119.280
   7   10   12  Car  Car  Car    120.114
   6   11    9  Car  Car  Car    119.703
   6   12   10  Car  Car  Car    120.629


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