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2-CHLORO-3H-QUINAZOLIN-4-ONE
2-CHLORO-3H-QUINAZOLIN-4-ONE
ID: BP-11152
CAS:607-69-2
Supplier:BroadPharm

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SMILES:[nH]1c(=O)c2c(nc1Cl)cccc2	
FORMULA: C8H5ClN2O
MASS: 180.5911
EXACT MASS: 180.0090405
INTERATOMIC DISTANCES

              N   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.8233     0.0000 
   C   3    0.8250     1.4280     0.0000 
   N   4    1.4280     1.6500     0.8233     0.0000 
   C   5    1.4333     0.8305     1.6538     1.4321     0.0000 
   C   6    1.6538     1.4321     1.4333     0.8305     0.8250     0.0000 
   O   7    1.4280     0.8250     2.1821     2.4750     1.4321     2.1848 
  Cl   8    1.4280     2.1802     0.8233     1.4250     2.4771     2.1851 
   C   9    2.1851     1.4333     2.4771     2.1856     0.8233     1.4280 
   C  10    2.4771     2.1856     2.1851     1.4333     1.4280     0.8233 
   C  11    2.8583     2.1851     2.9750     2.4771     1.4250     1.6466 
   C  12    2.9750     2.4771     2.8583     2.1851     1.6466     1.4250 

              O   7     Cl   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
  Cl   8    2.8559     0.0000 
   C   9    1.6538     3.3004     0.0000 
   C  10    2.8601     2.8583     1.6500     0.0000 
   C  11    2.4771     3.7792     0.8233     1.4280     0.0000 
   C  12    2.9763     3.5945     1.4280     0.8233     0.8250     0.0000 




ATOMIC CHARGES
   N   1   -0.1780589304
   C   2    0.2826423849
   C   3    0.2265015834
   N   4   -0.2165484925
   C   5    0.0756053661
   C   6    0.0884204430
   O   7   -0.2650728907
  Cl   8   -0.0409404819
   C   9    0.0063121871
   C  10    0.0193366369
   C  11    0.0002525934
   C  12    0.0015496005


BOND ANGLES
   2    1    3  Car  Nar  Car    120.069
   1    2    5  Nar  Car  Car    120.150
   1    2    7  Nar  Car   O2    120.069
   5    2    7  Car  Car   O2    119.782
   1    3    4  Nar  Car  Nar    120.069
   1    3    8  Nar  Car   Cl    120.069
   4    3    8  Nar  Car   Cl    119.863
   3    4    6  Car  Nar  Car    120.150
   2    5    9  Car  Car  Car    120.150
   2    5    6  Car  Car  Car    119.782
   6    5    9  Car  Car  Car    120.069
   4    6   10  Nar  Car  Car    120.150
   4    6    5  Nar  Car  Car    119.782
   5    6   10  Car  Car  Car    120.069
   5    9   11  Car  Car  Car    119.863
   6   10   12  Car  Car  Car    119.863
   9   11   12  Car  Car  Car    120.069
  10   12   11  Car  Car  Car    120.069


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