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1-(3-Phenyl-allyl)-1H-indazol-5-ylamine 3HCl salt
1-(3-Phenyl-allyl)-1H-indazol-5-ylamine 3HCl salt ID: B203988
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:n1n(c2c(c1)cc(cc2)N)C/C=C/c1ccccc1	
FORMULA: C16H15N3
MASS: 249.3104
EXACT MASS: 249.1265975
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    0.6757     0.0000 
   C   3    1.0055     0.9727     0.0000 
   C   4    1.0373     0.6009     0.6000     0.0000 
   C   5    0.5895     0.9708     0.5996     0.9693     0.0000 
   C   6    1.6326     1.0975     1.0398     0.6010     1.5380     0.0000 
   C   7    1.5923     1.5409     0.6010     1.0398     1.0979     1.2000 
   C   8    1.4333     0.9756     1.9376     1.4489     1.9041     1.6792 
   C   9    2.0531     1.5363     2.4526     1.9026     2.4963     1.9652 
   C  10    2.0275     1.7908     1.0375     1.1985     1.6188     1.0378 
   C  11    1.2150     0.6042     1.5042     0.9761     1.5750     1.1973 
   C  12    2.0434     1.6193     1.1985     1.0375     1.7890     0.5975 
   N  13    2.5915     2.3908     1.5869     1.7995     2.1324     1.5863 
   C  14    2.3520     1.9236     2.8753     2.3521     2.8498     2.4556 
   C  15    2.8529     2.4002     3.3350     2.7897     3.3409     2.8244 
   C  16    2.2047     1.9125     2.8852     2.4278     2.7542     2.6457 
   C  17    2.6106     2.3855     3.3552     2.9193     3.1799     3.1513 
   C  18    3.1774     2.7922     3.7493     3.2268     3.7000     3.3031 
   C  19    3.0696     2.7842     3.7566     3.2821     3.6266     3.4465 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.4759     0.0000 
   C   9    2.9415     0.6254     0.0000 
   C  10    0.5975     2.6147     2.9801     0.0000 
   C  11    2.0134     0.4892     0.9501     2.1269     0.0000 
   C  12    1.0378     2.2763     2.5468     0.6000     1.7927     0.0000 
   N  13    1.0375     3.2082     3.5495     0.6010     2.7194     1.0398 
   C  14    3.3912     0.9500     0.4970     3.4614     1.3785     3.0407 
   C  15    3.8285     1.4368     0.8871     3.8518     1.8308     3.3906 
   C  16    3.4438     0.9835     0.8464     3.5980     1.4714     3.2428 
   C  17    3.9244     1.4834     1.3143     4.0971     1.9725     3.7485 
   C  18    4.2662     1.8166     1.3418     4.3219     2.2539     3.8774 
   C  19    4.3080     1.8337     1.5057     4.4319     2.3114     4.0375 

              N  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   C  14    4.0366     0.0000 
   C  15    4.4104     0.5042     0.0000 
   C  16    4.1907     0.5060     0.8755     0.0000 
   C  17    4.6916     0.8750     1.0099     0.5060     0.0000 
   C  18    4.8890     0.8755     0.5059     1.0125     0.8755     0.0000 
   C  19    5.0168     1.0099     0.8750     0.8755     0.5042     0.5059 

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



ATOMIC CHARGES
   N   1   -0.1673926373
   N   2   -0.2463699478
   C   3    0.0395180137
   C   4    0.0798394657
   C   5    0.1216281109
   C   6    0.0201768967
   C   7    0.0211486103
   C   8    0.0000200321
   C   9   -0.0025875635
   C  10    0.0892388987
   C  11    0.1535265988
   C  12    0.0195887605
   N  13   -0.1280553620
   C  14   -0.0002611407
   C  15   -0.0000092469
   C  16   -0.0000092469
   C  17   -0.0000001207
   C  18   -0.0000001207
   C  19   -0.0000000010


BOND ANGLES
   2    1    5  Nar  Nar  Car     99.998
   1    2    4  Nar  Nar  Car    108.546
   1    2   11  Nar  Nar   C3    143.273
   4    2   11  Car  Nar   C3    108.182
   5    3    7  Car  Car  Car    132.256
   4    3    5  Car  Car  Car    107.800
   4    3    7  Car  Car  Car    119.944
   2    4    6  Nar  Car  Car    131.875
   2    4    3  Nar  Car  Car    108.182
   3    4    6  Car  Car  Car    119.944
   1    5    3  Nar  Car  Car    115.474
   4    6   12  Car  Car  Car    119.917
   3    7   10  Car  Car  Car    119.917
   9    8   11   C2   C2   C3    116.403
   8    9   14   C2   C2  Car    115.158
   7   10   13  Car  Car  Npl    119.917
   7   10   12  Car  Car  Car    120.140
  12   10   13  Car  Car  Npl    119.944
   2   11    8  Nar   C3   C2    125.994
   6   12   10  Car  Car  Car    120.140
   9   14   15   C2  Car  Car    124.748
   9   14   16   C2  Car  Car    115.094
  15   14   16  Car  Car  Car    120.158
  14   15   18  Car  Car  Car    120.148
  14   16   17  Car  Car  Car    119.684
  16   17   19  Car  Car  Car    120.158
  15   18   19  Car  Car  Car    119.704
  17   19   18  Car  Car  Car    120.148


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