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3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carboxylic acid
3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carboxylic acid
ID: Cs00278
CAS:918789-44-3
Supplier:Clousem

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SMILES:c1(ccc2c(c1)NCCO2)C(=O)O	
FORMULA: C9H9NO3
MASS: 179.1727
EXACT MASS: 179.0582432
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 

              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 

              N  13
              -----------
   N  13    0.0000 



ATOMIC CHARGES
   C   1    0.0812503781
   C   2    0.0097755807
   C   3    0.0384451750
   C   4    0.1532960739
   C   5    0.0994755508
   C   6    0.0257364700
   C   7    0.3877968006
   O   8   -0.2405515767
   O   9   -0.2405515767
   O  10   -0.4722472899
   C  11    0.2286840643
   C  12    0.1594835122
   N  13   -0.2305931623


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  Npl    120.001
   6    5   13  Car  Car  Npl    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   C3    119.999
  11   12   13   C3   C3  Npl    119.999
   5   13   12  Car  Npl   C3    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
  11   12   13    5      0.026
  12   13    5    4      0.026
  12   13    5    6    179.974