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1-(4-Bromo-benzyl)-1H-indazol-5-ylamine 3HCl salt
1-(4-Bromo-benzyl)-1H-indazol-5-ylamine 3HCl salt ID: B203986
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:n1(ncc2c1ccc(c2)N)Cc1ccc(Br)cc1	
FORMULA: C14H12BrN3
MASS: 302.1692
EXACT MASS: 301.0214594
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    0.5325     0.0000 
   C   3    0.7667     0.7953     0.0000 
   C   4    0.4730     0.8198     0.4750     0.0000 
   C   5    0.7667     0.4687     0.4731     0.7668     0.0000 
   C   6    0.5167     0.9948     1.2233     0.8009     1.2834     0.0000 
   C   7    0.8627     1.2857     0.8176     0.4703     1.2109     0.9596 
   C   8    1.2109     1.2548     0.4703     0.8176     0.8627     1.6174 
   C   9    1.4106     1.5995     0.8167     0.9448     1.2751     1.7025 
   C  10    0.8635     1.2130     1.6217     1.2320     1.5940     0.4459 
   C  11    1.2751     1.6119     0.9448     0.8167     1.4107     1.4295 
   C  12    1.6663     1.8393     2.4296     2.0908     2.2911     1.3316 
   N  13    1.8802     2.0414     1.2470     1.4151     1.6773     2.1645 
  Br  14    2.2077     2.3275     2.9646     2.6427     2.7906     1.8904 
   C  15    0.9275     1.0718     1.6764     1.3827     1.5201     0.7389 
   C  16    1.2792     1.6545     2.0172     1.5929     2.0271     0.7957 
   C  17    1.6287     1.9217     2.3892     1.9917     2.3375     1.1921 
   C  18    1.3708     1.4515     2.1100     1.8286     1.9152     1.1562 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9417     0.0000 
   C   9    0.8176     0.4704     0.0000 
   C  10    1.4001     2.0409     2.1472     0.0000 
   C  11    0.4703     0.8177     0.4750     1.8704     0.0000 
   C  12    2.2884     2.8765     3.0237     0.8884     2.7588     0.0000 
   N  13    1.2465     0.8167     0.4703     2.6101     0.8176     3.4901 
  Br  14    2.8472     3.4183     3.5792     1.4471     3.3175     0.5588 
   C  15    1.6650     2.1339     2.3274     0.4445     2.1257     0.7711 
   C  16    1.6654     2.4105     2.4596     0.4417     2.1255     0.7708 
   C  17    2.1015     2.8052     2.8848     0.7675     2.5652     0.4423 
   C  18    2.1018     2.5719     2.7734     0.7708     2.5658     0.4459 

              N  13     Br  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
  Br  14    4.0465     0.0000 
   C  15    2.7977     1.2891     0.0000 
   C  16    2.9083     1.2826     0.7690     0.0000 
   C  17    3.3391     0.8651     0.8875     0.4460     0.0000 
   C  18    3.2437     0.8761     0.4460     0.8905     0.7690     0.0000 




ATOMIC CHARGES
   N   1   -0.2463602924
   N   2   -0.1673925204
   C   3    0.0395180143
   C   4    0.0798396133
   C   5    0.1216281115
   C   6    0.1537776782
   C   7    0.0201768973
   C   8    0.0211486103
   C   9    0.0892388987
   C  10    0.0021356624
   C  11    0.0195887605
   C  12    0.0345477045
   N  13   -0.1280553620
  Br  14   -0.0489991419
   C  15   -0.0018306663
   C  16   -0.0018306663
   C  17    0.0064343492
   C  18    0.0064343492


BOND ANGLES
   2    1    4  Nar  Nar  Car    109.094
   2    1    6  Nar  Nar   C3    142.954
   4    1    6  Car  Nar   C3    107.952
   1    2    5  Nar  Nar  Car     99.761
   4    3    8  Car  Car  Car    119.754
   4    3    5  Car  Car  Car    107.964
   5    3    8  Car  Car  Car    132.282
   1    4    3  Nar  Car  Car    107.952
   3    4    7  Car  Car  Car    119.743
   1    4    7  Nar  Car  Car    132.304
   2    5    3  Nar  Car  Car    115.229
   1    6   10  Nar   C3  Car    127.399
   4    7   11  Car  Car  Car    120.519
   3    8    9  Car  Car  Car    120.498
  11    9   13  Car  Car  Npl    119.754
   8    9   11  Car  Car  Car    119.748
   8    9   13  Car  Car  Npl    120.498
   6   10   15   C3  Car  Car    112.187
   6   10   16   C3  Car  Car    127.399
  15   10   16  Car  Car  Car    120.413
   7   11    9  Car  Car  Car    119.737
  14   12   18   Br  Car  Car    120.962
  17   12   18  Car  Car  Car    119.944
  14   12   17   Br  Car  Car    119.094
  10   15   18  Car  Car  Car    119.912
  10   16   17  Car  Car  Car    119.675
  12   17   16  Car  Car  Car    120.381
  12   18   15  Car  Car  Car    119.675


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