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5-chlorobenzo[d]oxazol-2-ol
5-chlorobenzo[d]oxazol-2-ol
ID: BP-11613
Supplier:BroadPharm

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SMILES:n1c(oc2c1cc(cc2)Cl)O	
FORMULA: C7H4ClNO2
MASS: 169.5652
EXACT MASS: 168.9930561
INTERATOMIC DISTANCES

              N   1      C   2      C   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6025     0.0000 
   C   3    0.6009     0.9724     0.0000 
   O   4    0.9750     0.6025     0.9727     0.0000 
   C   5    0.9727     0.9724     0.6000     0.6009     0.0000 
   C   6    1.0975     1.5654     0.6010     1.5409     1.0398     0.0000 
   C   7    1.5409     1.5654     1.0398     1.0975     0.6010     1.2000 
   O   8    1.0678     0.5959     1.5502     1.0678     1.5502     2.1280 
   C   9    1.6193     1.9853     1.0375     1.7908     1.1985     0.5975 
   C  10    1.7908     1.9853     1.1985     1.6193     1.0375     1.0378 
  Cl  11    2.1322     2.5548     1.5869     2.3908     1.7995     1.0375 

              C   7      O   8      C   9      C  10     Cl  11
              -------------------------------------------------------
   C   7    0.0000 
   O   8    2.1280     0.0000 
   C   9    1.0378     2.5759     0.0000 
   C  10    0.5975     2.5759     0.6000     0.0000 
  Cl  11    1.5863     3.1371     0.6010     1.0398     0.0000 



ATOMIC CHARGES
   N   1   -0.1712753517
   C   2    0.4408453927
   C   3    0.1229924608
   O   4   -0.4055475998
   C   5    0.1679980425
   C   6    0.0338069407
   C   7    0.0400951288
   O   8   -0.2207266440
   C   9    0.0593743146
   C  10    0.0146289065
  Cl  11   -0.0821915912


BOND ANGLES
   2    1    3  Car  Nar  Car    107.811
   1    2    4  Nar  Car   O2    108.014
   1    2    8  Nar  Car   O3    125.993
   4    2    8   O2  Car   O3    125.993
   1    3    5  Nar  Car  Car    108.182
   1    3    6  Nar  Car  Car    131.875
   5    3    6  Car  Car  Car    119.944
   2    4    5  Car   O2  Car    107.811
   3    5    7  Car  Car  Car    119.944
   3    5    4  Car  Car   O2    108.182
   4    5    7   O2  Car  Car    131.875
   3    6    9  Car  Car  Car    119.917
   5    7   10  Car  Car  Car    119.917
   6    9   11  Car  Car   Cl    119.917
   6    9   10  Car  Car  Car    120.140
  10    9   11  Car  Car   Cl    119.944
   7   10    9  Car  Car  Car    120.140


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