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6-chloro[1,2,4]triazolo[3,4-a]phthalazine
6-chloro[1,2,4]triazolo[3,4-a]phthalazine
ID: BP-11187
CAS:52494-53-8
Supplier:BroadPharm

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SMILES:n12c(c3c(c(n1)Cl)cccc3)nnc2	
FORMULA: C9H5ClN4
MASS: 204.6158
EXACT MASS: 204.0202739
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.2507     0.0000 
   N   3    1.2500     2.1654     0.0000 
   C   4    2.1654     2.5000     1.2507     0.0000 
   C   5    2.1708     1.2543     2.5050     2.1676     0.0000 
   N   6    2.0256     1.2519     3.2079     3.7339     2.2877     0.0000 
   N   7    2.0185     2.0180     3.2518     4.1319     3.2551     1.2480 
   C   8    2.5050     2.1676     2.1708     1.2543     1.2500     3.3795 
   C   9    1.2509     2.0237     2.2850     3.3775     3.2111     2.0254 
  Cl  10    3.3074     3.7500     2.1654     1.2500     3.3088     4.9817 
   C  11    3.3096     2.1667     3.7521     3.3083     1.2471     2.7168 
   C  12    3.7521     3.3083     3.3096     2.1667     2.1634     4.4448 
   C  13    4.3333     3.3096     4.5100     3.7521     2.1625     3.9662 
   C  14    4.5100     3.7521     4.3333     3.3096     2.4978     4.6817 

              N   7      C   8      C   9     Cl  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    4.1347     0.0000 
   C   9    1.2476     3.7373     0.0000 
  Cl  10    5.3160     2.1676     4.4443     0.0000 
   C  11    3.9073     2.1634     4.1846     4.3309     0.0000 
   C  12    5.3167     1.2471     4.9823     2.5014     2.5000     0.0000 
   C  13    5.1442     2.4978     5.3287     4.5087     1.2507     2.1654 
   C  14    5.7414     2.1625     5.6614     3.7521     2.1654     1.2507 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.2500     0.0000 



ATOMIC CHARGES
   N   1   -0.1876995497
   C   2    0.1867304296
   N   3   -0.1506620740
   C   4    0.1583716098
   C   5    0.0399904095
   N   6   -0.1268369454
   N   7   -0.1236542392
   C   8    0.0332008449
   C   9    0.2241696989
  Cl  10   -0.0594924636
   C  11    0.0031810402
   C  12    0.0025201701
   C  13    0.0001016897
   C  14    0.0000793794


BOND ANGLES
   2    1    3  Car  Nar  Nar    119.982
   2    1    9  Car  Nar  Car    107.989
   3    1    9  Nar  Nar  Car    132.029
   1    2    5  Nar  Car  Car    120.131
   1    2    6  Nar  Car  Nar    108.076
   5    2    6  Car  Car  Nar    131.793
   1    3    4  Nar  Nar  Car    119.982
   3    4    8  Nar  Car  Car    120.131
   3    4   10  Nar  Car   Cl    119.982
   8    4   10  Car  Car   Cl    119.887
   2    5   11  Car  Car  Car    120.037
   2    5    8  Car  Car  Car    119.887
   8    5   11  Car  Car  Car    120.077
   2    6    7  Car  Nar  Nar    107.655
   6    7    9  Nar  Nar  Car    108.505
   4    8   12  Car  Car  Car    120.037
   4    8    5  Car  Car  Car    119.887
   5    8   12  Car  Car  Car    120.077
   1    9    7  Nar  Car  Nar    107.775
   5   11   13  Car  Car  Car    119.941
   8   12   14  Car  Car  Car    119.941
  11   13   14  Car  Car  Car    119.982
  12   14   13  Car  Car  Car    119.982


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