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1-NAPHTHYL ISOTHIOCYANATE
1-NAPHTHYL ISOTHIOCYANATE
ID: BP-11139
CAS:551-06-4
Supplier:BroadPharm

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SMILES:C(=Nc1c2c(ccc1)cccc2)=S	
FORMULA: C11H7NS
MASS: 185.2450
EXACT MASS: 185.0299202
INTERATOMIC DISTANCES

              C   1      N   2      S   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.5080     0.0000 
   S   3    1.5008     3.0089     0.0000 
   C   4    3.0083     2.6099     3.9768     0.0000 
   C   5    2.6099     1.5083     3.9816     1.5080     0.0000 
   C   6    4.5125     3.9835     5.4207     1.5042     2.6064     0.0000 
   C   7    5.2121     3.9808     6.5551     3.0110     2.6022     2.6083 
   C   8    3.9816     2.6057     5.4221     2.6083     1.5008     3.0110 
   C   9    2.6057     3.0130     3.0083     1.5008     2.6083     2.6022 
   C  10    5.4227     4.5125     6.5539     2.6064     3.0042     1.5080 
   C  11    5.4207     5.2121     6.0125     2.6022     3.9785     1.5008 
   C  12    3.9762     4.5138     3.9768     2.6000     3.9796     3.0038 
   C  13    5.2079     5.4251     5.4207     3.0038     4.5118     2.6000 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.5042     0.0000 
   C   9    4.5118     3.9796     0.0000 
   C  10    1.5008     2.6022     3.9785     0.0000 
   C  11    3.9796     4.5118     3.0042     2.6083     0.0000 
   C  12    5.4212     5.2083     1.5008     4.5118     2.6022     0.0000 
   C  13    5.2083     5.4212     2.6022     3.9796     1.5008     1.5042 

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



ATOMIC CHARGES
   C   1    0.0414792082
   N   2   -0.1961022742
   S   3    0.0206658351
   C   4    0.0184011476
   C   5    0.0909252572
   C   6    0.0014729558
   C   7    0.0015692048
   C   8    0.0198723494
   C   9    0.0015200330
   C  10    0.0000978325
   C  11    0.0000483087
   C  12    0.0000489159
   C  13    0.0000012261


BOND ANGLES
   2    1    3   N2   C1   S2    179.842
   1    2    5   C1   N2  Car    119.824
   5    4    6  Car  Car  Car    119.824
   5    4    9  Car  Car  Car    120.194
   6    4    9  Car  Car  Car    119.982
   2    5    4   N2  Car  Car    119.824
   4    5    8  Car  Car  Car    120.194
   2    5    8   N2  Car  Car    119.982
   4    6   11  Car  Car  Car    119.982
   4    6   10  Car  Car  Car    119.824
  10    6   11  Car  Car  Car    120.194
   8    7   10  Car  Car  Car    119.982
   5    8    7  Car  Car  Car    119.982
   4    9   12  Car  Car  Car    120.037
   6   10    7  Car  Car  Car    120.194
   6   11   13  Car  Car  Car    120.037
   9   12   13  Car  Car  Car    119.982
  11   13   12  Car  Car  Car    119.982


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