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9-oxofluorene-2-carboxylic acid
9-oxofluorene-2-carboxylic acid ID: AN-11566
CAS:784-50-9
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C1c2c(c3c1cccc3)ccc(c2)C(=O)O	69913
FORMULA: C14H8O3
MASS: 224.2115
EXACT MASS: 224.0473441
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.9480     0.0000 
   O   3    3.9292     1.7320     0.0000 
   C   4    2.5877     3.6784     3.6672     0.0000 
   C   5    2.5877     4.6780     4.5900     1.0000     0.0000 
   C   6    1.7820     3.5321     3.0659     1.0000     1.6180     0.0000 
   C   7    1.7821     5.0982     4.6615     1.6181     1.0001     1.6181 
   C   8    1.0000     4.4919     3.8102     1.6181     1.6181     1.0000 
   C   9    3.5285     3.0659     3.5322     1.0416     1.8587     1.7760 
   C  10    2.2728     2.6864     2.0245     1.7761     2.6083     1.0416 
   C  11    3.5285     5.4034     5.5259     1.8588     1.0416     2.6437 
   C  12    2.2729     6.1398     5.6483     2.6084     1.7762     2.6437 
   C  13    3.3014     1.7320     1.7320     2.0693     3.0556     1.8001 
   C  14    3.8166     2.0246     2.6865     1.8000     2.7660     2.0693 
   C  15    3.8167     6.3988     6.3897     2.7661     1.8001     3.3792 
   C  16    3.3015     6.7248     6.4434     3.0557     2.0694     3.3792 
   C  17    3.9926     0.9999     1.0000     3.0693     4.0534     2.7152 
   H  18    4.0335     3.4291     4.0840     1.4558     2.0230     2.3300 
   H  19    2.1494     2.8754     1.8116     2.3300     3.0736     1.4558 
   H  20    4.0335     5.3142     5.6315     2.0230     1.4558     2.9362 
   H  21    2.1494     6.4679     5.8225     3.0737     2.3300     2.9362 
   H  22    4.4332     1.8115     2.8754     2.3593     3.2868     2.6892 
   H  23    4.4332     6.8577     6.9408     3.2869     2.3594     3.9631 
   H  24    3.7135     7.3397     7.0198     3.6742     2.6894     3.9632 
   H  25    5.4068     0.6200     1.8397     4.2826     5.2826     4.0819 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    2.6437     2.6083     0.0000 
   C  10    2.6437     1.8587     2.0694     0.0000 
   C  11    1.7760     2.6083     2.3699     3.5958     0.0000 
   C  12    1.0416     1.8588     3.5958     3.6489     2.0694     0.0000 
   C  13    3.3792     2.7661     1.8002     1.0416     3.9012     4.4192 
   C  14    3.3792     3.0556     1.0416     1.8002     3.3968     4.3972 
   C  15    2.0693     3.0557     3.3968     4.3972     1.0416     1.8002 
   C  16    1.8001     2.7661     3.9012     4.4192     1.8002     1.0416 
   C  17    4.3260     3.6216     2.7152     1.7702     4.8974     5.3582 
   H  18    2.9362     3.0736     0.6200     2.6894     2.2495     3.7990 
   H  19    2.9362     2.0229     2.6893     0.6200     4.0933     3.8790 
   H  20    2.3300     3.0736     2.2495     3.7990     0.6200     2.6894 
   H  21    1.4558     2.0230     4.0933     3.8790     2.6893     0.6200 
   H  22    3.9631     3.6740     1.4559     2.3594     3.8119     4.9675 
   H  23    2.6892     3.6741     3.8119     4.9675     1.4559     2.3594 
   H  24    2.3594     3.2870     4.5187     4.9986     2.3594     1.4559 
   H  25    5.6692     5.0189     3.6859     3.1798     6.0212     6.7093 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0417     0.0000 
   C  15    4.8354     4.4109     0.0000 
   C  16    5.0547     4.8354     1.0417     0.0000 
   C  17    1.0000     1.7702     5.8354     6.0358     0.0000 
   H  18    2.3594     1.4558     3.2898     3.9421     3.2148     0.0000 
   H  19    1.4558     2.3594     4.8261     4.7361     1.8859     3.3093 
   H  20    3.9421     3.2898     1.4558     2.3594     4.9158     1.9731 
   H  21    4.7361     4.8261     2.3594     1.4558     5.6323     4.3451 
   H  22    1.4559     0.6200     4.8461     5.3471     1.8858     1.6658 
   H  23    5.3471     4.8461     0.6200     1.4559     6.3455     3.6205 
   H  24    5.6622     5.4554     1.4559     0.6200     6.6386     4.5445 
   H  25    2.2901     2.6445     7.0132     7.3208     1.4157     4.0423 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    4.3451     0.0000 
   H  21    4.0183     3.3093     0.0000 
   H  22    2.8787     3.6205     5.4158     0.0000 
   H  23    5.4158     1.6658     2.8787     5.2371     0.0000 
   H  24    5.2874     2.8788     1.6658     5.9661     1.6657     0.0000 
   H  25    3.2838     5.9341     7.0157     2.4077     7.4761     7.9336 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
   O   1   -0.2866138028
   O   2   -0.4771243005
   O   3   -0.2451305595
   C   4   -0.0063452438
   C   5   -0.0063859587
   C   6    0.0307597519
   C   7    0.0299856659
   C   8    0.1943232806
   C   9   -0.0525555605
   C  10   -0.0363511810
   C  11   -0.0533299694
   C  12   -0.0503315278
   C  13    0.0595405420
   C  14   -0.0471599733
   C  15   -0.0611455876
   C  16   -0.0610503430
   C  17    0.3368219197
   H  18    0.0624018185
   H  19    0.0632863239
   H  20    0.0623813652
   H  21    0.0624786512
   H  22    0.0625822951
   H  23    0.0617765260
   H  24    0.0617777156
   H  25    0.2954081521


BOND ANGLES
  17    2   25   C2   O3   HO    120.003
   5    4    6  Car  Car  Car    107.998
   5    4    9  Car  Car  Car    131.115
   6    4    9  Car  Car  Car    120.887
   4    5    7  Car  Car  Car    108.004
   4    5   11  Car  Car  Car    131.119
   7    5   11  Car  Car  Car    120.877
   4    6    8  Car  Car   C2    108.003
   4    6   10  Car  Car  Car    120.884
   8    6   10   C2  Car  Car    131.113
   5    7    8  Car  Car   C2    107.994
   5    7   12  Car  Car  Car    120.890
   8    7   12   C2  Car  Car    131.116
   1    8    6   O2   C2  Car    126.001
   1    8    7   O2   C2  Car    125.998
   6    8    7  Car   C2  Car    108.001
   4    9   14  Car  Car  Car    119.557
   4    9   18  Car  Car   HC    120.222
  14    9   18  Car  Car   HC    120.221
   6   10   13  Car  Car  Car    119.554
   6   10   19  Car  Car   HC    120.219
  13   10   19  Car  Car   HC    120.227
   5   11   15  Car  Car  Car    119.561
   5   11   20  Car  Car   HC    120.218
  15   11   20  Car  Car   HC    120.221
   7   12   16  Car  Car  Car    119.554
   7   12   21  Car  Car   HC    120.219
  16   12   21  Car  Car   HC    120.227
  10   13   14  Car  Car  Car    119.560
  10   13   17  Car  Car   C2    120.224
  14   13   17  Car  Car   C2    120.216
   9   14   13  Car  Car  Car    119.558
   9   14   22  Car  Car   HC    120.225
  13   14   22  Car  Car   HC    120.217
  11   15   16  Car  Car  Car    119.558
  11   15   23  Car  Car   HC    120.225
  16   15   23  Car  Car   HC    120.217
  12   16   15  Car  Car  Car    119.560
  12   16   24  Car  Car   HC    120.224
  15   16   24  Car  Car   HC    120.216
   2   17    3   O3   C2   O2    120.005
   2   17   13   O3   C2  Car    120.004
   3   17   13   O2   C2  Car    119.991


TORSION ANGLES
  25    2   17    3      0.026
  25    2   17   13    179.974
   6    4    5    7      0.026
   6    4    5   11    179.974
   9    4    5    7    179.974
   9    4    5   11      0.026
   5    4    6    8      0.026
   5    4    6   10    179.974
   9    4    6    8    179.974
   9    4    6   10      0.026
   5    4    9   14    179.974
   5    4    9   18      0.026
   6    4    9   14      0.026
   6    4    9   18    179.974
   4    5    7    8      0.026
   4    5    7   12    179.974
  11    5    7    8    179.974
  11    5    7   12      0.026
   4    5   11   15    179.974
   4    5   11   20      0.026
   7    5   11   15      0.026
   7    5   11   20    179.974
   4    6    8    1    179.974
   4    6    8    7      0.026
  10    6    8    1      0.026
  10    6    8    7    179.974
   4    6   10   13      0.026
   4    6   10   19    179.974
   8    6   10   13    179.974
   8    6   10   19      0.026
   5    7    8    1    179.974
   5    7    8    6      0.026
  12    7    8    1      0.026
  12    7    8    6    179.974
   5    7   12   16      0.026
   5    7   12   21    179.974
   8    7   12   16    179.974
   8    7   12   21      0.026
   4    9   14   13      0.026
   4    9   14   22    179.974
  18    9   14   13    179.974
  18    9   14   22      0.026
   6   10   13   14      0.026
   6   10   13   17    179.974
  19   10   13   14    179.974
  19   10   13   17      0.026
   5   11   15   16      0.026
   5   11   15   23    179.974
  20   11   15   16    179.974
  20   11   15   23      0.026
   7   12   16   15      0.026
   7   12   16   24    179.974
  21   12   16   15    179.974
  21   12   16   24      0.026
  10   13   14    9      0.026
  10   13   14   22    179.974
  17   13   14    9    179.974
  17   13   14   22      0.026
  10   13   17    2    179.974
  10   13   17    3      0.026
  14   13   17    2      0.026
  14   13   17    3    179.974
  11   15   16   12      0.026
  11   15   16   24    179.974
  23   15   16   12    179.974
  23   15   16   24      0.026