Sign In Join Free

Products Information

1-(3-Chloro-benzyl)-1H-indazol-5-ylamine 3HCl salt
1-(3-Chloro-benzyl)-1H-indazol-5-ylamine 3HCl salt ID: B203982
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

Get a quote


SMILES:n1(ncc2c1ccc(c2)N)Cc1cc(Cl)ccc1	
FORMULA: C14H12ClN3
MASS: 257.7182
EXACT MASS: 257.0719751
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    0.5291     0.0000 
   C   3    0.7633     0.7953     0.0000 
   C   4    0.4730     0.8184     0.4708     0.0000 
   C   5    0.7625     0.4687     0.4731     0.7634     0.0000 
   C   6    0.5209     0.9948     1.2233     0.8044     1.2834     0.0000 
   C   7    0.8632     1.2857     0.8176     0.4724     1.2109     0.9596 
   C   8    1.2109     1.2562     0.4724     0.8176     0.8632     1.6209 
   C   9    0.8635     1.2088     1.6181     1.2320     1.5900     0.4433 
   C  10    1.4088     1.5995     0.8167     0.9427     1.2751     1.7025 
   C  11    0.9275     1.0680     1.6734     1.3827     1.5164     0.7387 
   C  12    1.2751     1.6111     0.9427     0.8167     1.4088     1.4314 
   C  13    1.3732     1.4515     2.1100     1.8308     1.9152     1.1562 
   N  14    1.8802     2.0423     1.2478     1.4150     1.6775     2.1671 
  Cl  15    1.6383     1.5370     2.2952     2.1113     1.9991     1.5673 
   C  16    1.6324     1.9217     2.3892     1.9950     2.3375     1.1921 
   C  17    1.2833     1.6545     2.0172     1.5965     2.0271     0.7957 
   C  18    1.6663     1.8355     2.4264     2.0908     2.2875     1.3294 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9458     0.0000 
   C   9    1.3980     2.0408     0.0000 
   C  10    0.8176     0.4724     2.1445     0.0000 
   C  11    1.6638     2.1339     0.4445     2.3253     0.0000 
   C  12    0.4724     0.8176     1.8704     0.4708     2.1257     0.0000 
   C  13    2.1018     2.5746     0.7708     2.7734     0.4481     2.5673 
   N  14    1.2496     0.8167     2.6101     0.4724     2.7977     0.8176 
  Cl  15    2.4558     2.7674     1.2511     3.0379     0.8334     2.9015 
   C  16    2.1015     2.8086     0.7711     2.8848     0.8917     2.5678 
   C  17    1.6654     2.4141     0.4459     2.4596     0.7727     2.1283 
   C  18    2.2863     2.8764     0.8884     3.0211     0.7711     2.7588 

              C  13      N  14     Cl  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   N  14    3.2457     0.0000 
  Cl  15    0.5387     3.5052     0.0000 
   C  16    0.7690     3.3420     1.2772     0.0000 
   C  17    0.8905     2.9112     1.4279     0.4460     0.0000 
   C  18    0.4417     3.4900     0.8704     0.4445     0.7708     0.0000 




ATOMIC CHARGES
   N   1   -0.2463599393
   N   2   -0.1673925191
   C   3    0.0395180143
   C   4    0.0798396149
   C   5    0.1216281115
   C   6    0.1538037870
   C   7    0.0201768973
   C   8    0.0211486103
   C   9    0.0029434329
   C  10    0.0892388987
   C  11    0.0090591534
   C  12    0.0195887605
   C  13    0.0574191769
   N  14   -0.1280553620
  Cl  15   -0.0822538902
   C  16    0.0006042339
   C  17   -0.0022824502
   C  18    0.0113754691


BOND ANGLES
   2    1    4  Nar  Nar  Car    109.368
   2    1    6  Nar  Nar   C3    142.680
   4    1    6  Car  Nar   C3    107.952
   1    2    5  Nar  Nar  Car     99.487
   4    3    8  Car  Car  Car    120.186
   4    3    5  Car  Car  Car    107.964
   5    3    8  Car  Car  Car    131.850
   1    4    3  Nar  Car  Car    107.952
   3    4    7  Car  Car  Car    120.186
   1    4    7  Nar  Car  Car    131.862
   2    5    3  Nar  Car  Car    115.229
   1    6    9  Nar   C3  Car    126.968
   4    7   12  Car  Car  Car    119.635
   3    8   10  Car  Car  Car    119.635
   6    9   11   C3  Car  Car    112.619
   6    9   17   C3  Car  Car    126.968
  11    9   17  Car  Car  Car    120.413
  12   10   14  Car  Car  Npl    120.186
   8   10   12  Car  Car  Car    120.180
   8   10   14  Car  Car  Npl    119.635
   9   11   13  Car  Car  Car    119.445
   7   12   10  Car  Car  Car    120.180
  11   13   15  Car  Car   Cl    114.944
  11   13   18  Car  Car  Car    120.141
  15   13   18   Cl  Car  Car    124.914
  17   16   18  Car  Car  Car    119.912
   9   17   16  Car  Car  Car    119.675
  13   18   16  Car  Car  Car    120.413


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