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7-hydroxy-2-oxo-chromene-3-carboxylic acid
7-hydroxy-2-oxo-chromene-3-carboxylic acid ID: AN-47602
CAS:779-27-1
Supplier:AN PharmaTech Co Ltd

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SMILES:o1c2c(cc(c1=O)C(=O)O)ccc(O)c2	5337757
FORMULA: C10H6O5
MASS: 206.1516
EXACT MASS: 206.0215233
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.5302     0.0000 
   O   3    1.7321     5.2623     0.0000 
   O   4    3.4641     6.0693     3.0000     0.0000 
   O   5    3.0000     6.3149     1.7320     1.7320     0.0000 
   C   6    1.7320     3.0693     3.0000     3.0000     3.4641     0.0000 
   C   7    1.0000     2.7152     2.6458     3.6056     3.6055     1.0000 
   C   8    2.0000     4.0692     2.6458     2.0000     2.6458     1.0000 
   C   9    2.6902     2.7152     4.0415     3.6230     4.3907     1.0416 
   C  10    1.7321     4.6529     1.7320     1.7320     1.7320     1.7321 
   C  11    1.7602     1.7702     3.4922     4.6263     4.6203     1.7760 
   C  12    2.7087     1.0000     4.4241     5.0693     5.3622     2.0693 
   C  13    3.0693     1.7701     4.6536     4.6402     5.2641     1.8001 
   C  14    1.0001     4.4273     1.0000     2.6457     2.0000     2.0000 
   C  15    2.6458     5.6381     2.0000     1.0000     1.0000     2.6458 
   H  16    2.6200     4.4105     3.1408     1.7733     2.8292     1.4158 
   H  17    3.1812     3.2148     4.3809     3.5020     4.5015     1.4559 
   H  18    1.8710     1.8858     3.5458     5.0498     4.8552     2.3300 
   H  19    3.6892     1.8858     5.2633     5.0700     5.8093     2.3593 
   H  20    4.0781     0.6200     5.8072     6.4048     6.7763     3.4254 
   H  21    4.0130     6.6892     3.3533     0.6200     1.8397     3.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.7761     1.7602     0.0000 
   C  10    2.0000     1.0001     2.6799     0.0000 
   C  11    1.0416     2.6901     2.0693     3.0415     0.0000 
   C  12    1.8001     3.0693     1.8002     3.6767     1.0416     0.0000 
   C  13    2.0693     2.7087     1.0417     3.5322     1.8001     1.0416 
   C  14    1.7321     1.7321     3.0416     1.0000     2.6799     3.5322 
   C  15    3.0000     1.7321     3.4922     1.0000     4.0415     4.6536 
   H  16    2.2901     0.6200     1.8547     1.4158     3.1850     3.4191 
   H  17    2.3301     1.8711     0.6200     2.8622     2.6893     2.3594 
   H  18    1.4559     3.1811     2.6893     3.3913     0.6200     1.4558 
   H  19    2.6893     3.2061     1.4559     4.0814     2.3593     1.4558 
   H  20    3.2095     4.4154     2.8972     5.0820     2.3302     1.4157 
   H  21    4.2100     2.6200     4.2259     2.2900     5.2363     5.6893 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.6767     0.0000 
   C  15    4.4241     1.7320     0.0000 
   H  16    2.8837     2.2901     1.8397     0.0000 
   H  17    1.4559     3.3914     3.5459     1.7531     0.0000 
   H  18    2.3593     2.8621     4.3808     3.7142     3.3093     0.0000 
   H  19    0.6200     4.2806     4.9366     3.2970     1.6657     2.8787 
   H  20    1.8698     4.9390     6.0489     4.6913     3.3139     2.4983 
   H  21    5.2493     3.1407     1.4158     2.3716     4.0748     5.6474 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    1.7750     0.0000 
   H  21    5.6666     7.0227     0.0000 



ATOMIC CHARGES
   O   1   -0.4214674141
   O   2   -0.5066487150
   O   3   -0.2442675464
   O   4   -0.4769653296
   O   5   -0.2448739886
   C   6    0.0186186694
   C   7    0.1425517535
   C   8   -0.0301254057
   C   9   -0.0476103004
   C  10    0.1435617487
   C  11    0.0228506861
   C  12    0.1203887214
   C  13   -0.0193896450
   C  14    0.3514385214
   C  15    0.3438016570
   H  16    0.0634914065
   H  17    0.0625713733
   H  18    0.0691144694
   H  19    0.0654145417
   H  20    0.2921337930
   H  21    0.2954110034


BOND ANGLES
   7    1   14  Car   O2  Car    120.001
  12    2   20  Car   O3   HO    120.003
  15    4   21   C2   O3   HO    120.002
   7    6    8  Car  Car  Car    120.001
   7    6    9  Car  Car  Car    120.886
   8    6    9  Car  Car  Car    119.113
   1    7    6   O2  Car  Car    120.001
   1    7   11   O2  Car  Car    119.118
   6    7   11  Car  Car  Car    120.882
   6    8   10  Car  Car  Car    120.001
   6    8   16  Car  Car   HC    120.001
  10    8   16  Car  Car   HC    119.998
   6    9   13  Car  Car  Car    119.554
   6    9   17  Car  Car   HC    120.230
  13    9   17  Car  Car   HC    120.216
   8   10   14  Car  Car  Car    119.998
   8   10   15  Car  Car   C2    120.001
  14   10   15  Car  Car   C2    120.001
   7   11   12  Car  Car  Car    119.563
   7   11   18  Car  Car   HC    120.226
  12   11   18  Car  Car   HC    120.211
   2   12   11   O3  Car  Car    120.226
   2   12   13   O3  Car  Car    120.219
  11   12   13  Car  Car  Car    119.555
   9   13   12  Car  Car  Car    119.560
   9   13   19  Car  Car   HC    120.215
  12   13   19  Car  Car   HC    120.225
   1   14    3   O2  Car   O2    120.001
   1   14   10   O2  Car  Car    119.998
   3   14   10   O2  Car  Car    120.001
   4   15    5   O3   C2   O2    120.001
   4   15   10   O3   C2  Car    120.001
   5   15   10   O2   C2  Car    119.999


TORSION ANGLES
  14    1    7    6      0.026
  14    1    7   11    179.974
   7    1   14    3    179.974
   7    1   14   10      0.026
  20    2   12   11    179.974
  20    2   12   13      0.026
  21    4   15    5      0.026
  21    4   15   10    179.974
   8    6    7    1      0.026
   8    6    7   11    179.974
   9    6    7    1    179.974
   9    6    7   11      0.026
   7    6    8   10      0.026
   7    6    8   16    179.974
   9    6    8   10    179.974
   9    6    8   16      0.026
   7    6    9   13      0.026
   7    6    9   17    179.974
   8    6    9   13    179.974
   8    6    9   17      0.026
   1    7   11   12    179.974
   1    7   11   18      0.026
   6    7   11   12      0.026
   6    7   11   18    179.974
   6    8   10   14      0.026
   6    8   10   15    179.974
  16    8   10   14    179.974
  16    8   10   15      0.026
   6    9   13   12      0.026
   6    9   13   19    179.974
  17    9   13   12    179.974
  17    9   13   19      0.026
   8   10   14    1      0.026
   8   10   14    3    179.974
  15   10   14    1    179.974
  15   10   14    3      0.026
   8   10   15    4      0.026
   8   10   15    5    179.974
  14   10   15    4    179.974
  14   10   15    5      0.026
   7   11   12    2    179.974
   7   11   12   13      0.026
  18   11   12    2      0.026
  18   11   12   13    179.974
   2   12   13    9    179.974
   2   12   13   19      0.026
  11   12   13    9      0.026
  11   12   13   19    179.974