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2-oxo-2H-chromene-3-carboxylic acid
2-oxo-2H-chromene-3-carboxylic acid
ID: BP-11788
CAS:531-81-7
Supplier:BroadPharm

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SMILES:c1(c(=O)oc2c(c1)cccc2)C(=O)O	
FORMULA: C10H6O4
MASS: 190.1522
EXACT MASS: 190.0266087
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    0.6010     1.0398     0.0000 
   O   4    1.0398     0.6010     1.2000     0.0000 
   C   5    0.6011     1.0399     1.0417     1.5891     0.0000 
   C   6    1.0416     1.2021     0.6010     1.0398     1.5910     0.0000 
   C   7    1.2021     1.0416     1.0398     0.6010     1.8032     0.6000 
   O   8    1.0378     0.5975     1.5863     1.0375     1.2000     1.7995 
   O   9    1.0399     1.5879     1.2021     2.0797     0.6000     1.8032 
   O  10    1.0375     1.1985     1.5869     1.7995     0.5974     2.0791 
   C  11    1.5869     1.7995     1.0375     1.5863     2.0792     0.5975 
   C  12    1.7995     1.5869     1.5863     1.0375     2.4006     1.0378 
   C  13    2.1639     2.0791     1.7995     1.5869     2.7514     1.1985 
   C  14    2.0791     2.1639     1.5869     1.7995     2.6173     1.0375 

              C   7      O   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.5869     0.0000 
   O   9    2.1660     1.8000     0.0000 
   O  10    2.1639     1.0398     1.0377     0.0000 
   C  11    1.0378     2.3970     2.1640     2.6131     0.0000 
   C  12    0.5975     2.0750     2.7501     2.7474     1.2000     0.0000 
   C  13    1.0375     2.6131     3.0017     3.1738     1.0398     0.6010 
   C  14    1.1985     2.7474     2.7514     3.1166     0.6010     1.0398 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    0.6000     0.0000 



ATOMIC CHARGES
   C   1    0.1555815556
   C   2    0.3522054966
   C   3    0.0161800474
   O   4   -0.4208907146
   C   5    0.3940432922
   C   6    0.0350955740
   C   7    0.1486775791
   O   8   -0.2442435823
   O   9   -0.2403148759
   O  10   -0.2403148759
   C  11    0.0030390563
   C  12    0.0376074365
   C  13    0.0031331960
   C  14    0.0002008150


BOND ANGLES
   2    1    3  Car  Car  Car    119.944
   2    1    5  Car  Car  Cac    119.939
   3    1    5  Car  Car  Cac    120.118
   1    2    4  Car  Car   O2    119.944
   1    2    8  Car  Car   O2    120.140
   4    2    8   O2  Car   O2    119.917
   1    3    6  Car  Car  Car    120.113
   2    4    7  Car   O2  Car    120.113
   1    5    9  Car  Cac O.co2    119.939
   1    5   10  Car  Cac O.co2    119.917
   9    5   10 O.co2  Cac O.co2    120.145
   3    6    7  Car  Car  Car    119.944
   3    6   11  Car  Car  Car    119.917
   7    6   11  Car  Car  Car    120.140
   6    7   12  Car  Car  Car    120.140
   4    7    6   O2  Car  Car    119.944
   4    7   12   O2  Car  Car    119.917
   6   11   14  Car  Car  Car    119.917
   7   12   13  Car  Car  Car    119.917
  12   13   14  Car  Car  Car    119.944
  11   14   13  Car  Car  Car    119.944


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