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Products Information


ID: 1701407954
Supplier:Focus Synthesis LLC.

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SMILES:n1nc(Cl)ccc1NC1CCC1	
FORMULA: C8H10ClN3
MASS: 183.6381
EXACT MASS: 183.0563250
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      N   5     Cl   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    0.8311     0.0000 
   C   3    0.8199     1.4297     0.0000 
   C   4    1.4377     0.8281     1.6563     0.0000 
   N   5    1.4285     2.1883     0.8280     2.4844     0.0000 
  Cl   6    2.2013     1.4399     2.4933     0.8370     3.3213     0.0000 
   C   7    1.4264     1.6479     0.8280     1.4296     1.4336     2.1976 
   C   8    1.6479     1.4265     1.4275     0.8258     2.1827     1.4479 
   C   9    1.6444     2.4755     1.4244     2.9785     0.8210     3.7951 
   C  10    2.2536     3.0028     2.3968     3.6912     1.9708     4.4341 
   C  11    2.3958     3.2178     2.2494     3.7788     1.5879     4.5830 
   C  12    1.4315     2.1902     1.6518     2.8692     1.4322     3.6158 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8193     0.0000 
   C   9    2.1814     2.8520     0.0000 
   C  10    3.2155     3.7712     1.1647     0.0000 
   C  11    2.9952     3.6769     0.8250     0.8210     0.0000 
   C  12    2.4799     2.9764     0.8261     0.8221     1.1646     0.0000 




ATOMIC CHARGES
   N   1   -0.1306293035
   N   2   -0.1351396158
   C   3    0.1692716851
   C   4    0.1599551837
   N   5   -0.2206333590
  Cl   6   -0.0594376279
   C   7    0.0400767069
   C   8    0.0355668914
   C   9    0.0940932309
   C  10    0.0035218703
   C  11    0.0216771690
   C  12    0.0216771690


BOND ANGLES
   2    1    3  Nar  Nar  Car    119.984
   1    2    4  Nar  Nar  Car    120.118
   1    3    5  Nar  Car  Npl    120.185
   1    3    7  Nar  Car  Car    119.891
   5    3    7  Npl  Car  Car    119.924
   2    4    6  Nar  Car   Cl    119.716
   2    4    8  Nar  Car  Car    119.193
   6    4    8   Cl  Car  Car    121.091
   3    5    9  Car  Npl   C3    119.490
   3    7    8  Car  Car  Car    120.130
   4    8    7  Car  Car  Car    120.684
   5    9   11  Npl   C3   C3    149.467
   5    9   12  Npl   C3   C3    120.814
  11    9   12   C3   C3   C3     89.719
  11   10   12   C3   C3   C3     90.269
   9   11   10   C3   C3   C3     90.082
   9   12   10   C3   C3   C3     89.930


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