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3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carboxylic acid
3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carboxylic acid
ID: Cs00279
CAS:134997-87-8
Supplier:Clousem

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SMILES:c1(ccc2c(c1)NC(=O)CO2)C(=O)O	
FORMULA: C9H7NO4
MASS: 193.1562
EXACT MASS: 193.0375077
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    2.6379     1.5230     0.0000 
   C   4    3.0460     2.6379     1.5230     0.0000 
   C   5    2.6379     3.0460     2.6379     1.5230     0.0000 
   C   6    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
   C   7    1.5230     2.6379     4.0295     4.5690     4.0295     2.6379 
   O   8    2.6379     4.0295     5.2758     5.4913     4.5690     3.0460 
   O   9    2.6379     3.0460     4.5689     5.4912     5.2758     4.0294 
   O  10    4.5689     4.0294     2.6379     1.5230     2.6379     4.0295 
   C  11    5.4912     5.2758     4.0295     2.6379     3.0460     4.5690 
   C  12    5.2758     5.4912     4.5690     3.0460     2.6379     4.0295 
   N  13    4.0294     4.5689     4.0295     2.6379     1.5230     2.6379 
   O  14    6.6386     6.9793     6.0921     4.5690     4.0295     5.2759 

              C   7      O   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.5230     0.0000 
   O   9    1.5230     2.6379     0.0000 
   O  10    6.0920     6.9792     6.9792     0.0000 
   C  11    6.9793     7.6150     8.0589     1.5230     0.0000 
   C  12    6.6386     6.9793     7.9137     2.6379     1.5230     0.0000 
   N  13    5.2758     5.4912     6.6385     3.0460     2.6379     1.5230 
   O  14    7.9138     8.0590     9.2641     4.0295     2.6379     1.5230 

              N  13      O  14
              ----------------------
   N  13    0.0000 
   O  14    2.6380     0.0000 



ATOMIC CHARGES
   C   1    0.0812647981
   C   2    0.0097761552
   C   3    0.0384788729
   C   4    0.1544447718
   C   5    0.1075187400
   C   6    0.0262532721
   C   7    0.3877969747
   O   8   -0.2405515759
   O   9   -0.2405515759
   O  10   -0.4642301080
   C  11    0.2915447760
   C  12    0.2901611410
   N  13   -0.1729867023
   O  14   -0.2689195396


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   2    1    7  Car  Car  Cac    119.999
   6    1    7  Car  Car  Cac    120.000
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    120.000
   3    4    5  Car  Car  Car    119.999
   3    4   10  Car  Car   O3    120.000
   5    4   10  Car  Car   O3    120.001
   4    5    6  Car  Car  Car    119.999
   4    5   13  Car  Car  Nam    120.001
   6    5   13  Car  Car  Nam    120.000
   1    6    5  Car  Car  Car    120.000
   1    7    8  Car  Cac O.co2    119.999
   1    7    9  Car  Cac O.co2    120.000
   8    7    9 O.co2  Cac O.co2    120.001
   4   10   11  Car   O3   C3    120.000
  10   11   12   O3   C3   C2    119.999
  11   12   13   C3   C2  Nam    119.999
  11   12   14   C3   C2   O2    119.999
  13   12   14  Nam   C2   O2    120.002
   5   13   12  Car  Nam   C2    120.000


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