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2-(4-cyanophenyl)guanidine
2-(4-cyanophenyl)guanidine ID: AN-5160
CAS:5637-42-3
Supplier:AN PharmaTech Co Ltd

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SMILES:N(=C(N)N)c1ccc(cc1)C#N	17747914
FORMULA: C8H8N4
MASS: 160.1759
EXACT MASS: 160.0748963
INTERATOMIC DISTANCES

              N   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    1.7320     0.0000 
   N   3    1.7321     1.7321     0.0000 
   N   4    5.0000     6.5574     5.2915     0.0000 
   C   5    1.0000     2.6457     2.0000     4.0000     0.0000 
   C   6    1.7320     3.4641     3.0000     3.6055     1.0000     0.0000 
   C   7    1.7320     3.0000     1.7321     3.6055     1.0000     1.7320 
   C   8    3.0000     4.5826     3.4641     2.0000     2.0000     1.7320 
   C   9    2.6457     4.3589     3.6056     2.6457     1.7320     1.0000 
   C  10    2.6457     4.0000     2.6458     2.6457     1.7320     2.0000 
   C  11    1.0000     1.0000     1.0001     5.5678     1.7320     2.6457 
   C  12    4.0000     5.5678     4.3589     1.0000     3.0000     2.6457 
   H  13    1.8396     3.5191     3.3533     4.0601     1.4157     0.6200 
   H  14    1.8397     2.7431     1.2347     4.0601     1.4158     2.2901 
   H  15    3.1407     4.8707     4.2100     2.6008     2.2900     1.4158 
   H  16    3.1408     4.3433     2.8292     2.6009     2.2901     2.6200 
   H  17    2.2901     1.8397     0.6200     5.7745     2.6200     3.6200 
   H  18    1.8397     2.2901     0.6200     4.7100     1.7733     2.7431 
   H  19    2.2901     0.6201     1.8397     6.9530     3.1408     4.0130 
   H  20    1.8397     0.6200     2.2901     6.8179     2.8292     3.5191 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.0000     1.0000     0.0000 
   C  10    1.0000     1.0000     1.7320     0.0000 
   C  11    2.0000     3.6055     3.4641     3.0000     0.0000 
   C  12    2.6457     1.0000     1.7320     1.7320     4.5826     0.0000 
   H  13    2.2900     2.2900     1.4158     2.6199     2.8291     3.1407 
   H  14    0.6201     2.2901     2.6200     1.4158     1.7733     3.1408 
   H  15    2.6199     1.4157     0.6200     2.2900     4.0130     1.8396 
   H  16    1.4158     1.4158     2.2901     0.6201     3.3533     1.8397 
   H  17    2.2901     4.0130     4.2100     3.1408     1.4158     4.8708 
   H  18    1.2347     2.9436     3.2069     2.0699     1.4158     3.7980 
   H  19    3.3533     5.0104     4.8708     4.3433     1.4158     5.9770 
   H  20    3.3533     4.8212     4.4726     4.3433     1.4158     5.8193 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    1.6200     3.2400     0.0000 
   H  16    3.2400     1.6200     2.8059     0.0000 
   H  17    3.9665     1.7320     4.8184     3.2380     0.0000 
   H  18    3.1864     0.6582     3.8242     2.2146     1.0739     0.0000 
   H  19    4.1077     3.0000     5.4053     4.6200     1.7320     2.4522 
   H  20    3.4641     3.1864     4.9340     4.7432     2.4522     2.8059 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    1.0739     0.0000 



ATOMIC CHARGES
   N   1   -0.0733853259
   N   2   -0.2889073947
   N   3   -0.2889073947
   N   4   -0.1908691419
   C   5    0.1420397633
   C   6   -0.0184071748
   C   7   -0.0184071748
   C   8    0.0519906523
   C   9   -0.0409879284
   C  10   -0.0409879284
   C  11    0.3820718962
   C  12    0.0991561576
   H  13    0.0653408868
   H  14    0.0653408868
   H  15    0.0631421123
   H  16    0.0631421123
   H  17    0.2546587490
   H  18    0.2546587490
   H  19    0.2546587490
   H  20    0.2546587490


BOND ANGLES
   5    1   11  Car  Ng+   C+    120.001
  11    2   19   C+  Ng+   HC    119.997
  11    2   20   C+  Ng+   HC    120.002
  19    2   20   HC  Ng+   HC    120.001
  11    3   17   C+  Ng+   HC    120.000
  11    3   18   C+  Ng+   HC    119.998
  17    3   18   HC  Ng+   HC    120.002
   1    5    6  Ng+  Car  Car    120.001
   1    5    7  Ng+  Car  Car    120.001
   6    5    7  Car  Car  Car    119.999
   5    6    9  Car  Car  Car    120.001
   5    6   13  Car  Car   HC    119.998
   9    6   13  Car  Car   HC    120.002
   5    7   10  Car  Car  Car    120.001
   5    7   14  Car  Car   HC    120.002
  10    7   14  Car  Car   HC    119.997
   9    8   10  Car  Car  Car    119.999
   9    8   12  Car  Car   C1    120.001
  10    8   12  Car  Car   C1    120.001
   6    9    8  Car  Car  Car    120.001
   6    9   15  Car  Car   HC    120.002
   8    9   15  Car  Car   HC    119.998
   7   10    8  Car  Car  Car    120.001
   7   10   16  Car  Car   HC    119.997
   8   10   16  Car  Car   HC    120.002
   1   11    2  Ng+   C+  Ng+    120.001
   1   11    3  Ng+   C+  Ng+    120.001
   2   11    3  Ng+   C+  Ng+    119.998
   4   12    8   N1   C1  Car    179.974


TORSION ANGLES
  11    1    5    6    179.974
  11    1    5    7      0.026
   5    1   11    2    179.974
   5    1   11    3      0.026
  19    2   11    1    179.974
  19    2   11    3      0.026
  20    2   11    1      0.026
  20    2   11    3    179.974
  17    3   11    1    179.974
  17    3   11    2      0.026
  18    3   11    1      0.026
  18    3   11    2    179.974
   1    5    6    9    179.974
   1    5    6   13      0.026
   7    5    6    9      0.026
   7    5    6   13    179.974
   1    5    7   10    179.974
   1    5    7   14      0.026
   6    5    7   10      0.026
   6    5    7   14    179.974
   5    6    9    8      0.026
   5    6    9   15    179.974
  13    6    9    8    179.974
  13    6    9   15      0.026
   5    7   10    8      0.026
   5    7   10   16    179.974
  14    7   10    8    179.974
  14    7   10   16      0.026
  10    8    9    6      0.026
  10    8    9   15    179.974
  12    8    9    6    179.974
  12    8    9   15      0.026
   9    8   10    7      0.026
   9    8   10   16    179.974
  12    8   10    7    179.974
  12    8   10   16      0.026
   9    8   12    4    180.000
  10    8   12    4    180.000