Sign In Join Free

Products Information

Lumiracoxib
Lumiracoxib ID: API-9497
CAS:220991-20-8
Supplier:APIchem

Get a quote


SMILES:Clc1c(Nc2c(cc(cc2)C)CC(=O)O)c(F)ccc1	ChemMol.com
FORMULA: C15H13ClFNO2
MASS: 293.7206
EXACT MASS: 293.0618846
INTERATOMIC DISTANCES

             Cl   1      F   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   F   2    3.4641     0.0000 
   O   3    4.5826     5.1962     0.0000 
   O   4    5.1961     4.5826     1.7321     0.0000 
   N   5    2.0000     2.0000     3.6055     3.6055     0.0000 
   C   6    3.6055     2.6458     2.6458     2.0000     1.7320     0.0000 
   C   7    3.0000     1.7321     3.4641     2.9999     1.0000     1.0000 
   C   8    4.5826     3.0000     3.0000     1.7320     2.6457     1.0000 
   C   9    5.0000     2.6458     4.0000     2.6457     3.0000     1.7320 
   C  10    3.4641     3.4641     1.7321     1.7320     2.0000     1.0000 
   C  11    3.6056     1.0000     4.3590     3.6055     1.7321     1.7321 
   C  12    4.5826     1.7320     4.5826     3.4641     2.6458     2.0000 
   C  13    1.7321     1.7320     4.5826     4.5826     1.0001     2.6458 
   C  14    6.0000     3.4641     4.5826     2.9999     4.0000     2.6457 
   C  15    1.0001     2.6457     5.0001     5.2915     1.7321     3.4641 
   C  16    2.6458     1.0000     5.2915     5.0000     1.7321     3.0000 
   C  17    4.3589     4.3589     1.0001     1.0000     2.9999     1.7320 
   C  18    1.7321     3.0000     6.0000     6.2450     2.6458     4.3589 
   C  19    3.0000     1.7320     6.2450     6.0000     2.6458     4.0000 
   C  20    2.6458     2.6457     6.5575     6.5574     3.0000     4.5826 
   H  21    5.0104     3.6200     2.7431     1.2347     3.1407     1.4158 
   H  22    2.8556     3.1022     2.1829     2.3450     1.4332     1.0812 
   H  23    3.3038     3.8917     1.4156     2.0295     2.1943     1.5967 
   H  24    3.4849     0.3800     4.8708     4.2100     1.8397     2.2901 
   H  25    1.7732     2.6200     3.2070     3.4849     0.6200     1.8397 
   H  26    5.0104     1.8397     5.1928     4.0130     3.1408     2.6200 
   H  27    6.0319     3.8121     4.1339     2.4824     4.0478     2.5121 
   H  28    6.6200     4.0131     5.0104     3.3532     4.6200     3.2380 
   H  29    6.0319     3.1995     5.0675     3.5504     4.0478     2.9083 
   H  30    1.8397     3.6200     6.3328     6.7055     3.1408     4.8708 
   H  31    3.6200     1.8396     6.7055     6.3327     3.1408     4.3433 
   H  32    3.1408     3.1407     7.1725     7.1724     3.6200     5.1927 
   H  33    5.1927     5.7415     0.6200     1.8397     4.2100     3.1408 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.0000     1.0000     0.0000 
   C  10    1.7320     1.7320     2.6457     0.0000 
   C  11    1.0001     2.0000     1.7321     2.6458     0.0000 
   C  12    1.7321     1.7321     1.0001     3.0000     1.0000     0.0000 
   C  13    1.7321     3.4641     3.6056     3.0000     2.0000     3.0000 
   C  14    3.0000     1.7320     1.0000     3.4641     2.6458     1.7321 
   C  15    2.6458     4.3589     4.5826     3.6056     3.0000     4.0000 
   C  16    2.0000     3.6056     3.4641     3.6055     1.7320     2.6457 
   C  17    2.6457     2.0000     2.9999     1.0000     3.4641     3.6055 
   C  18    3.4641     5.1962     5.2915     4.5826     3.6055     4.5826 
   C  19    3.0000     4.5826     4.3589     4.5826     2.6457     3.4641 
   C  20    3.6056     5.2915     5.1962     5.0000     3.4641     4.3589 
   H  21    2.2900     0.6200     1.4157     1.8397     2.6200     2.2901 
   H  22    1.4155     2.0295     2.8113     0.6199     2.4060     2.9561 
   H  23    2.1828     2.3450     3.2656     0.6199     3.1512     3.5888 
   H  24    1.4158     2.6200     2.2901     3.1408     0.6200     1.4158 
   H  25    1.4158     2.8292     3.3533     1.7732     2.2901     3.1408 
   H  26    2.2901     2.2901     1.4158     3.6200     1.4158     0.6200 
   H  27    3.0634     1.5200     1.1766     3.1995     2.9083     2.1115 
   H  28    3.6200     2.2901     1.6200     4.0130     3.2380     2.2901 
   H  29    3.0634     2.1114     1.1766     3.8121     2.5121     1.5201 
   H  30    4.0131     5.7415     5.8809     5.0104     4.2100     5.1927 
   H  31    3.3533     4.8212     4.4726     5.0104     2.8291     3.5191 
   H  32    4.2100     5.8808     5.7415     5.6199     4.0130     4.8707 
   H  33    4.0130     3.3533     4.3433     2.2901     4.8708     5.0105 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.5826     0.0000 
   C  15    1.0000     5.5678     0.0000 
   C  16    1.0000     4.3589     1.7320     0.0000 
   C  17    4.0000     3.6055     4.5826     4.5826     0.0000 
   C  18    1.7320     6.2450     1.0000     2.0000     5.5677     0.0000 
   C  19    1.7320     5.1962     2.0000     1.0000     5.5677     1.7320 
   C  20    2.0000     6.0828     1.7320     1.7320     6.0000     1.0000 
   H  21    4.0130     1.8396     4.8708     4.2100     1.7732     5.7415 
   H  22    2.4267     3.7220     2.9899     3.1102     1.5967     3.9717 
   H  23    3.1671     4.0760     3.6167     3.8981     1.0812     4.6147 
   H  24    1.7732     3.1408     2.7431     1.2347     4.0130     3.2069 
   H  25    1.4158     4.3433     1.8397     2.2901     2.7430     2.8292 
   H  26    3.3533     1.8397     4.3433     2.8292     4.2100     4.8212 
   H  27    4.7390     0.6200     5.6972     4.6403     3.1879     6.4446 
   H  28    5.1927     0.6200     6.1810     4.9340     4.0600     6.8428 
   H  29    4.5067     0.6200     5.5055     4.1517     4.0750     6.1022 
   H  30    2.2901     6.8428     1.4158     2.6200     5.9770     0.6200 
   H  31    2.2900     5.2330     2.6199     1.4157     5.9769     2.2900 
   H  32    2.6199     6.6018     2.2900     2.2900     6.6199     1.4157 
   H  33    5.1928     4.8212     5.6200     5.8809     1.4158     6.6200 

              C  19      C  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   H  21    5.1927     5.8808     0.0000 
   H  22    4.0630     4.4225     2.2860     0.0000 
   H  23    4.8384     5.1440     2.3980     0.7970     0.0000 
   H  24    2.0699     2.9435     3.2400     2.8161     3.5955     0.0000 
   H  25    3.1408     3.3533     3.2380     1.1541     1.7992     2.4522 
   H  26    3.5191     4.4726     2.8059     3.5650     4.2079     1.6200 
   H  27    5.5323     6.3723     1.4244     3.5474     3.7890     3.4625 
   H  28    5.7415     6.6486     2.2900     4.3066     4.6160     3.7058 
   H  29    4.9156     5.8449     2.3470     3.9864     4.4317     2.9171 
   H  30    2.2901     1.4158     6.2700     4.3920     4.9811     3.8242 
   H  31    0.6200     1.4158     5.4399     4.5254     5.3138     2.2145 
   H  32    1.4158     0.6200     6.4759     5.0418     5.7601     3.4641 
   H  33    6.8428     7.1725     3.0000     2.7806     2.0285     5.4053 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.6739     0.0000 
   H  27    4.3108     2.3470     0.0000 
   H  28    4.9591     2.2901     0.8768     0.0000 
   H  29    4.4626     1.4245     1.2400     0.8768     0.0000 
   H  30    3.2380     5.4400     7.0254     7.4443     6.7128     0.0000 
   H  31    3.6739     3.4641     5.6264     5.7415     4.8869     2.8059 
   H  32    3.9665     4.9340     6.9178     7.1535     6.3310     1.6199 
   H  33    3.8242     5.6083     4.3206     5.1927     5.3469     6.9508 

              H  31      H  32      H  33
              ---------------------------------
   H  31    0.0000 
   H  32    1.6200     0.0000 
   H  33    7.2919     7.7883     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0815292683
   F   2   -0.2034966906
   O   3   -0.4803840845
   O   4   -0.2506505513
   N   5   -0.3108928865
   C   6   -0.0153715785
   C   7    0.0351629952
   C   8   -0.0533724870
   C   9   -0.0500631008
   C  10    0.0716115273
   C  11   -0.0400140012
   C  12   -0.0570699637
   C  13    0.0855355796
   C  14   -0.0396987393
   C  15    0.0648728570
   C  16    0.1458492895
   C  17    0.3091262480
   C  18   -0.0414081665
   C  19   -0.0245128660
   C  20   -0.0575507431
   H  21    0.0623607438
   H  22    0.0426838290
   H  23    0.0426838290
   H  24    0.0636211129
   H  25    0.1522784591
   H  26    0.0620774049
   H  27    0.0277533962
   H  28    0.0277533962
   H  29    0.0277533962
   H  30    0.0632680989
   H  31    0.0646730990
   H  32    0.0618886563
   H  33    0.2950612096


BOND ANGLES
  17    3   33   C2   O3   HO    120.000
   7    5   13  Car  Npl  Car    119.998
   7    5   25  Car  Npl   HC    120.002
  13    5   25  Car  Npl   HC    120.000
   7    6    8  Car  Car  Car    120.001
   7    6   10  Car  Car   C3    119.999
   8    6   10  Car  Car   C3    120.001
   5    7    6  Npl  Car  Car    120.001
   5    7   11  Npl  Car  Car    119.998
   6    7   11  Car  Car  Car    120.001
   6    8    9  Car  Car  Car    120.001
   6    8   21  Car  Car   HC    120.002
   9    8   21  Car  Car   HC    119.998
   8    9   12  Car  Car  Car    120.001
   8    9   14  Car  Car   C3    120.001
  12    9   14  Car  Car   C3    119.998
   6   10   17  Car   C3   C2    119.999
   6   10   22  Car   C3   HC     80.000
   6   10   23  Car   C3   HC    160.002
  17   10   22   C2   C3   HC    160.002
  17   10   23   C2   C3   HC     80.000
  22   10   23   HC   C3   HC     80.002
   7   11   12  Car  Car  Car    119.998
   7   11   24  Car  Car   HC    120.000
  12   11   24  Car  Car   HC    120.002
   9   12   11  Car  Car  Car    119.998
   9   12   26  Car  Car   HC    120.000
  11   12   26  Car  Car   HC    120.002
   5   13   15  Npl  Car  Car    119.998
   5   13   16  Npl  Car  Car    120.001
  15   13   16  Car  Car  Car    120.001
   9   14   27  Car   C3   HC     90.000
   9   14   28  Car   C3   HC    179.974
   9   14   29  Car   C3   HC     90.000
  27   14   28   HC   C3   HC     90.000
  27   14   29   HC   C3   HC    179.974
  28   14   29   HC   C3   HC     90.000
   1   15   13   Cl  Car  Car    119.998
   1   15   18   Cl  Car  Car    120.001
  13   15   18  Car  Car  Car    120.001
   2   16   13    F  Car  Car    120.001
   2   16   19    F  Car  Car    120.001
  13   16   19  Car  Car  Car    119.999
   3   17    4   O3   C2   O2    119.998
   3   17   10   O3   C2   C3    120.001
   4   17   10   O2   C2   C3    120.001
  15   18   20  Car  Car  Car    119.999
  15   18   30  Car  Car   HC    120.001
  20   18   30  Car  Car   HC    120.001
  16   19   20  Car  Car  Car    120.001
  16   19   31  Car  Car   HC    119.998
  20   19   31  Car  Car   HC    120.002
  18   20   19  Car  Car  Car    120.001
  18   20   32  Car  Car   HC    119.998
  19   20   32  Car  Car   HC    120.002


TORSION ANGLES
  33    3   17    4      0.026
  33    3   17   10    179.974
  13    5    7    6    179.974
  13    5    7   11      0.026
  25    5    7    6      0.026
  25    5    7   11    179.974
   7    5   13   15    179.974
   7    5   13   16      0.026
  25    5   13   15      0.026
  25    5   13   16    179.974
   8    6    7    5    179.974
   8    6    7   11      0.026
  10    6    7    5      0.026
  10    6    7   11    179.974
   7    6    8    9      0.026
   7    6    8   21    179.974
  10    6    8    9    179.974
  10    6    8   21      0.026
   7    6   10   17    179.974
   7    6   10   22      0.026
   7    6   10   23      0.026
   8    6   10   17      0.026
   8    6   10   22    179.974
   8    6   10   23    179.974
   5    7   11   12    179.974
   5    7   11   24      0.026
   6    7   11   12      0.026
   6    7   11   24    179.974
   6    8    9   12      0.026
   6    8    9   14    179.974
  21    8    9   12    179.974
  21    8    9   14      0.026
   8    9   12   11      0.026
   8    9   12   26    179.974
  14    9   12   11    179.974
  14    9   12   26      0.026
   8    9   14   27      0.026
   8    9   14   28    180.000
   8    9   14   29    179.974
  12    9   14   27    179.974
  12    9   14   28    180.000
  12    9   14   29      0.026
   6   10   17    3    179.974
   6   10   17    4      0.026
  22   10   17    3      0.026
  22   10   17    4    179.974
  23   10   17    3      0.026
  23   10   17    4    179.974
   7   11   12    9      0.026
   7   11   12   26    179.974
  24   11   12    9    179.974
  24   11   12   26      0.026
   5   13   15    1      0.026
   5   13   15   18    179.974
  16   13   15    1    179.974
  16   13   15   18      0.026
   5   13   16    2      0.026
   5   13   16   19    179.974
  15   13   16    2    179.974
  15   13   16   19      0.026
   1   15   18   20    179.974
   1   15   18   30      0.026
  13   15   18   20      0.026
  13   15   18   30    179.974
   2   16   19   20    179.974
   2   16   19   31      0.026
  13   16   19   20      0.026
  13   16   19   31    179.974
  15   18   20   19      0.026
  15   18   20   32    179.974
  30   18   20   19    179.974
  30   18   20   32      0.026
  16   19   20   18      0.026
  16   19   20   32    179.974
  31   19   20   18    179.974
  31   19   20   32      0.026