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naphthalene-1-carbonitrile
naphthalene-1-carbonitrile ID: AN-10585
CAS:86-53-3
Supplier:AN PharmaTech Co Ltd

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SMILES:N#Cc1c2c(ccc1)cccc2	6846
FORMULA: C11H7N
MASS: 153.1800
EXACT MASS: 153.0578492
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    2.6457     0.0000 
   C   3    3.6055     1.0000     0.0000 
   C   4    2.0000     1.0000     1.7320     0.0000 
   C   5    4.0000     1.7320     1.0000     2.0000     0.0000 
   C   6    2.6382     1.0417     1.7761     1.7603     2.6903     0.0000 
   C   7    4.4018     1.7760     1.0416     2.6902     1.7603     2.0693 
   C   8    2.6457     1.7320     2.0000     1.0000     1.7320     2.6799 
   C   9    3.6055     2.0000     1.7320     1.7320     1.0000     3.0416 
   C  10    3.6407     1.8002     2.0694     2.7088     3.0694     1.0417 
   C  11    4.4163     2.0694     1.8002     3.0694     2.7088     1.8002 
   C  12    1.0000     1.7320     2.6457     1.0000     3.0000     2.0073 
   H  13    2.2096     1.4559     2.3301     1.8711     3.1812     0.6200 
   H  14    4.6200     2.2901     1.4158     2.6200     0.6200     3.1851 
   H  15    4.9737     2.3300     1.4559     3.1811     1.8710     2.6893 
   H  16    2.6008     2.2900     2.6199     1.4157     2.2900     3.1709 
   H  17    4.0601     2.6199     2.2900     2.2900     1.4157     3.6615 
   H  18    3.8662     2.3594     2.6893     3.2062     3.6893     1.4559 
   H  19    4.9943     2.6893     2.3594     3.6893     3.2062     2.3594 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.0415     0.0000 
   C   9    2.6799     1.0000     0.0000 
   C  10    1.8001     3.5322     3.6767     0.0000 
   C  11    1.0416     3.6767     3.5322     1.0416     0.0000 
   C  12    3.5080     1.7320     2.6457     3.0490     3.6691     0.0000 
   H  13    2.6893     2.8621     3.3913     1.4560     2.3594     1.7865 
   H  14    1.8548     2.2901     1.4158     3.4192     2.8838     3.6200 
   H  15    0.6200     3.3912     2.8620     2.3593     1.4559     4.0532 
   H  16    3.6615     0.6200     1.4158     4.0793     4.2811     1.8396 
   H  17    3.1709     1.4158     0.6200     4.2811     4.0793     3.1407 
   H  18    2.3593     4.0814     4.2806     0.6200     1.4558     3.4079 
   H  19    1.4558     4.2806     4.0814     1.4558     0.6200     4.2751 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.7143     0.0000 
   H  15    3.3093     1.7531     0.0000 
   H  16    3.2668     2.8059     4.0041     0.0000 
   H  17    4.0041     1.6199     3.2668     1.6200     0.0000 
   H  18    1.6658     4.0334     2.8788     4.6048     4.8890     0.0000 
   H  19    2.8788     3.2971     1.6658     4.8890     4.6048     1.6658 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   N   1   -0.1908501604
   C   2   -0.0005208810
   C   3   -0.0166543840
   C   4    0.0594561151
   C   5   -0.0539556764
   C   6   -0.0527998106
   C   7   -0.0539923013
   C   8   -0.0437419968
   C   9   -0.0599509369
   C  10   -0.0611293460
   C  11   -0.0611656396
   C  12    0.0997627675
   H  13    0.0623992018
   H  14    0.0623626009
   H  15    0.0623621587
   H  16    0.0630520328
   H  17    0.0618132156
   H  18    0.0617767427
   H  19    0.0617762980


BOND ANGLES
   3    2    4  Car  Car  Car    120.001
   3    2    6  Car  Car  Car    120.884
   4    2    6  Car  Car  Car    119.116
   2    3    5  Car  Car  Car    120.001
   2    3    7  Car  Car  Car    120.879
   5    3    7  Car  Car  Car    119.120
   2    4    8  Car  Car  Car    119.999
   2    4   12  Car  Car   C1    120.001
   8    4   12  Car  Car   C1    120.001
   3    5    9  Car  Car  Car    119.999
   3    5   14  Car  Car   HC    120.001
   9    5   14  Car  Car   HC    120.001
   2    6   10  Car  Car  Car    119.556
   2    6   13  Car  Car   HC    120.218
  10    6   13  Car  Car   HC    120.225
   3    7   11  Car  Car  Car    119.566
   3    7   15  Car  Car   HC    120.214
  11    7   15  Car  Car   HC    120.221
   4    8    9  Car  Car  Car    120.001
   4    8   16  Car  Car   HC    119.998
   9    8   16  Car  Car   HC    120.002
   5    9    8  Car  Car  Car    120.001
   5    9   17  Car  Car   HC    119.998
   8    9   17  Car  Car   HC    120.002
   6   10   11  Car  Car  Car    119.560
   6   10   18  Car  Car   HC    120.215
  11   10   18  Car  Car   HC    120.225
   7   11   10  Car  Car  Car    119.555
   7   11   19  Car  Car   HC    120.220
  10   11   19  Car  Car   HC    120.225
   1   12    4   N1   C1  Car    179.974


TORSION ANGLES
   4    2    3    5      0.026
   4    2    3    7    179.974
   6    2    3    5    179.974
   6    2    3    7      0.026
   3    2    4    8      0.026
   3    2    4   12    179.974
   6    2    4    8    179.974
   6    2    4   12      0.026
   3    2    6   10      0.026
   3    2    6   13    179.974
   4    2    6   10    179.974
   4    2    6   13      0.026
   2    3    5    9      0.026
   2    3    5   14    179.974
   7    3    5    9    179.974
   7    3    5   14      0.026
   2    3    7   11      0.026
   2    3    7   15    179.974
   5    3    7   11    179.974
   5    3    7   15      0.026
   2    4    8    9      0.026
   2    4    8   16    179.974
  12    4    8    9    179.974
  12    4    8   16      0.026
   2    4   12    1    180.000
   8    4   12    1    180.000
   3    5    9    8      0.026
   3    5    9   17    179.974
  14    5    9    8    179.974
  14    5    9   17      0.026
   2    6   10   11      0.026
   2    6   10   18    179.974
  13    6   10   11    179.974
  13    6   10   18      0.026
   3    7   11   10      0.026
   3    7   11   19    179.974
  15    7   11   10    179.974
  15    7   11   19      0.026
   4    8    9    5      0.026
   4    8    9   17    179.974
  16    8    9    5    179.974
  16    8    9   17      0.026
   6   10   11    7      0.026
   6   10   11   19    179.974
  18   10   11    7    179.974
  18   10   11   19      0.026