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6-nitro-4(3H)-quinazolinone

6-nitro-4(3H)-quinazolinone ID: BBC/408
CAS:6943-17-5
Supplier:Aronis

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SMILES:c12c(=O)[nH]cnc2ccc([N+](=O)[O-])c1	
FORMULA: C8H5N3O3
MASS: 191.1436
EXACT MASS: 191.0330910
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    3.5113     0.0000 
   C   3    1.3236     4.5917     0.0000 
   C   4    1.3235     2.3000     2.2917     0.0000 
   N   5    2.3000     5.7844     1.3266     3.5074     0.0000 
   C   6    2.3000     1.3298     3.5090     1.3308     4.6000     0.0000 
   N   7    2.3149     5.3270     2.6667     3.5243     2.3137     3.9972 
   C   8    2.6580     6.0879     2.3004     3.9815     1.3333     4.7911 
   C   9    1.3417     3.9998     2.3045     2.3128     2.6597     2.6700 
   O  10    4.6000     1.3308     5.7825     3.5148     6.9000     2.3000 
   O  11    3.9770     1.3250     4.7746     2.6534     6.0734     2.3008 
   O  12    2.2880     4.7636     1.3251     2.6364     2.2974     3.9672 
   C  13    2.6627     2.3195     3.9864     2.3128     4.7940     1.3417 
   C  14    2.3086     3.5310     3.5161     2.6667     3.9905     2.3128 

              N   7      C   8      C   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.3320     0.0000 
   C   9    1.3272     2.2959     0.0000 
   O  10    6.1013     7.0326     4.8032     0.0000 
   O  11    6.0956     6.6350     4.8001     2.3025     0.0000 
   O  12    3.9918     3.5133     3.5141     6.0640     4.5709     0.0000 
   C  13    3.5213     4.6042     2.3084     2.6691     3.5300     4.7824 
   C  14    2.3042     3.5162     1.3308     3.9998     4.6136     4.5966 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.3308     0.0000 



ATOMIC CHARGES
   C   1    0.0816582248
   N   2    0.0809174467
   C   3    0.2822624416
   C   4    0.0815732277
   N   5   -0.1855090651
   C   6    0.2903110462
   N   7   -0.2237677860
   C   8    0.2016413618
   C   9    0.0880978753
   O  10   -0.5760073308
   O  11    0.0414810676
   O  12   -0.2650916525
   C  13    0.0768171277
   C  14    0.0256160152


BOND ANGLES
   3    1    4  Car  Car  Car    119.929
   3    1    9  Car  Car  Car    119.676
   4    1    9  Car  Car  Car    120.395
   6    2   10  Car  Ntr   O-    119.642
   6    2   11  Car  Ntr   O2    120.144
  10    2   11   O-  Ntr   O2    120.214
   1    3    5  Car  Car  Nar    120.419
   1    3   12  Car  Car   O2    119.494
   5    3   12  Nar  Car   O2    120.087
   1    4    6  Car  Car  Car    120.108
   3    5    8  Car  Nar  Car    119.727
   2    6    4  Ntr  Car  Car    119.642
   2    6   13  Ntr  Car  Car    120.503
   4    6   13  Car  Car  Car    119.855
   8    7    9  Car  Nar  Car    119.396
   5    8    7  Nar  Car  Nar    120.478
   1    9    7  Car  Car  Nar    120.304
   7    9   14  Nar  Car  Car    120.199
   1    9   14  Car  Car  Car    119.497
   6   13   14  Car  Car  Car    119.855
   9   14   13  Car  Car  Car    120.289


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