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4-nitrobenzo[d]oxazole
4-nitrobenzo[d]oxazole
ID: Cs00323
CAS:163808-13-7
Supplier:Clousem

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SMILES:c1ccc2c(c1[N+](=O)[O-])nco2	
FORMULA: C7H4N2O3
MASS: 164.1183
EXACT MASS: 164.0221920
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.8276     0.0000 
   C   3    3.1655     1.8276     0.0000 
   C   4    3.6551     3.1654     1.8276     0.0000 
   C   5    3.1654     3.6551     3.1655     1.8276     0.0000 
   C   6    1.8276     3.1655     3.6552     3.1655     1.8276     0.0000 
   O   7    5.4561     4.9360     3.3392     1.8277     2.9572     4.6861 
   C   8    6.0472     6.0472     4.7599     2.9571     2.9571     4.7599 
   N   9    4.9360     5.4560     4.6860     2.9571     1.8276     3.3392 
   N  10    3.1655     4.8354     5.4828     4.8354     3.1655     1.8276 
   O  11    3.6552     5.4828     6.5895     6.3309     4.8353     3.1655 
   O  12    4.8353     6.3309     6.5895     5.4828     3.6552     3.1655 

              O   7      C   8      N   9      N  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.8276     0.0000 
   N   9    2.9571     1.8275     0.0000 
   N  10    6.1143     5.7164     3.9707     0.0000 
   O  11    7.7858     7.5240     5.7962     1.8276     0.0000 
   O  12    6.2924     5.3652     3.5458     1.8276     3.1654     0.0000 




ATOMIC CHARGES
   C   1    0.0771154118
   C   2    0.0095449171
   C   3    0.0395447413
   C   4    0.1709631082
   C   5    0.1878747420
   C   6    0.3103881888
   O   7   -0.4309513389
   C   8    0.2852941012
   N   9   -0.1979534956
   N  10    0.0826116337
   O  11    0.0415335299
   O  12   -0.5759655396


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.998
   3    4    5  Car  Car  Car    120.001
   3    4    7  Car  Car   O2    131.999
   5    4    7  Car  Car   O2    108.001
   4    5    6  Car  Car  Car    120.001
   4    5    9  Car  Car  Nar    107.998
   6    5    9  Car  Car  Nar    132.001
   1    6    5  Car  Car  Car    119.998
   5    6   10  Car  Car  Ntr    120.001
   1    6   10  Car  Car  Ntr    120.001
   4    7    8  Car   O2  Car    107.998
   7    8    9   O2  Car  Nar    108.001
   5    9    8  Car  Nar  Car    108.002
   6   10   11  Car  Ntr   O2    120.001
   6   10   12  Car  Ntr   O-    120.001
  11   10   12   O2  Ntr   O-    119.998


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