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1-(3-Phenyl-allyl)-1H-benzoimidazol-5-ylamine 3HCl salt
1-(3-Phenyl-allyl)-1H-benzoimidazol-5-ylamine 3HCl salt ID: B203973
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:n1c2c(n(c1)C/C=C/c1ccccc1)ccc(c2)N	
FORMULA: C16H15N3
MASS: 249.3104
EXACT MASS: 249.1265975
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.4730     0.0000 
   N   3    0.7667     0.7668     0.0000 
   C   4    0.4717     0.7629     0.4718     0.0000 
   C   5    0.7667     0.4750     0.4731     0.7629     0.0000 
   C   6    0.8627     0.4703     1.2109     1.2272     0.8176     0.0000 
   C   7    1.2109     0.8176     0.8627     1.2272     0.4703     0.9417 
   C   8    1.5036     1.5287     0.7703     1.0881     1.1419     1.9491 
   C   9    1.9676     1.9317     1.2094     1.5716     1.4964     2.3133 
   C  10    1.2751     0.8167     1.4107     1.5599     0.9448     0.4703 
   C  11    1.2417     1.1847     0.4750     0.9014     0.7668     1.5822 
   C  12    1.4106     0.9448     1.2751     1.5599     0.8167     0.8176 
   N  13    1.6815     1.2511     1.8840     2.0101     1.4187     0.8209 
   C  14    2.2435     2.2622     1.5119     1.8127     1.8481     2.6650 
   C  15    2.6174     2.6052     1.8715     2.1963     2.1709     2.9873 
   C  16    2.2046     2.3037     1.5369     1.7450     1.9389     2.7389 
   C  17    2.5452     2.6738     1.9082     2.0777     2.3220     3.1159 
   C  18    2.9134     2.9407     2.1898     2.4723     2.5218     3.3394 
   C  19    2.8811     2.9712     2.2053     2.4203     2.5881     3.3975 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.3232     0.0000 
   C   9    1.5468     0.4905     0.0000 
   C  10    0.8177     2.0614     2.3469     0.0000 
   C  11    0.9417     0.3875     0.7485     1.6750     0.0000 
   C  12    0.4704     1.7934     2.0039     0.4750     1.4107     0.0000 
   N  13    1.2493     2.5289     2.7947     0.4739     2.1416     0.8197 
   C  14    1.9308     0.7432     0.3894     2.7236     1.0833     2.3908 
   C  15    2.1936     1.1140     0.6748     3.0044     1.4207     2.6367 
   C  16    2.1055     0.7991     0.6733     2.8599     1.1850     2.5752 
   C  17    2.4949     1.1859     1.0301     3.2474     1.5728     2.9644 
   C  18    2.5720     1.4199     1.0326     3.3780     1.7598     3.0204 
   C  19    2.7057     1.4484     1.1697     3.4885     1.8231     3.1686 

              N  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   C  14    3.1762     0.0000 
   C  15    3.4421     0.3935     0.0000 
   C  16    3.3260     0.3859     0.6762     0.0000 
   C  17    3.7143     0.6733     0.7828     0.3894     0.0000 
   C  18    3.8213     0.6787     0.3918     0.7820     0.6797     0.0000 
   C  19    3.9466     0.7803     0.6775     0.6766     0.3931     0.3915 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   N   1   -0.2238819632
   C   2    0.1001125038
   N   3   -0.3048121363
   C   4    0.1787822852
   C   5    0.0792661554
   C   6    0.0386687999
   C   7    0.0201515064
   C   8   -0.0017155066
   C   9   -0.0026439718
   C  10    0.0906890612
   C  11    0.1340313800
   C  12    0.0196377771
   N  13   -0.1280053008
   C  14   -0.0002618485
   C  15   -0.0000092497
   C  16   -0.0000092497
   C  17   -0.0000001207
   C  18   -0.0000001207
   C  19   -0.0000000010


BOND ANGLES
   2    1    4  Car  Nar  Car    107.705
   1    2    5  Nar  Car  Car    107.952
   1    2    6  Nar  Car  Car    132.304
   5    2    6  Car  Car  Car    119.743
   4    3   11  Car  Nar   C3    144.349
   4    3    5  Car  Nar  Car    107.687
   5    3   11  Car  Nar   C3    107.964
   1    4    3  Nar  Car  Nar    108.692
   2    5    7  Car  Car  Car    119.754
   2    5    3  Car  Car  Nar    107.964
   3    5    7  Nar  Car  Car    132.282
   2    6   10  Car  Car  Car    120.519
   5    7   12  Car  Car  Car    120.498
   9    8   11   C2   C2   C3    116.469
   8    9   14   C2   C2  Car    114.762
   6   10   12  Car  Car  Car    119.737
   6   10   13  Car  Car  Npl    120.771
  12   10   13  Car  Car  Npl    119.491
   3   11    8  Nar   C3   C2    126.246
   7   12   10  Car  Car  Car    119.748
   9   14   15   C2  Car  Car    119.070
   9   14   16   C2  Car  Car    120.556
  15   14   16  Car  Car  Car    120.373
  14   15   18  Car  Car  Car    119.576
  14   16   17  Car  Car  Car    120.556
  16   17   19  Car  Car  Car    119.680
  15   18   19  Car  Car  Car    119.752
  17   19   18  Car  Car  Car    120.063


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