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Products Information

4'-Hydroxy flurbiprofen
4'-Hydroxy flurbiprofen ID: B187321
CAS:52807-12-2
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(c(ccc(c1)C(C(=O)O)C)c1ccc(cc1)O)F	
FORMULA: C15H13FO3
MASS: 260.2603
EXACT MASS: 260.0848725
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.4150     0.0000 
   C   3    0.8192     1.6292     0.0000 
   C   4    2.8430     1.4280     2.9529     0.0000 
   C   5    0.8125     0.8197     1.4100     2.1774     0.0000 
   C   6    2.1689     0.8250     2.4542     0.8233     1.4259     0.0000 
   C   7    1.4208     1.4171     0.8155     2.4625     1.6367     2.1703 
   C   8    1.4280     2.4625     0.8333     3.7672     2.1703     3.2875 
   C   9    1.6367     0.8233     1.4079     1.6500     1.4208     1.4280 
   O  10    2.9588     1.6481     2.8343     0.8290     2.4678     1.4292 
   C  11    2.1739     2.9549     1.4280     4.1042     2.8379     3.7606 
   C  12    1.6417     2.9529     1.4280     4.3432     2.4542     3.7590 
   F  13    0.8254     2.1711     1.4251     3.5834     1.4208     2.8466 
   O  14    3.5814     2.1821     3.7590     0.8250     2.8538     1.4280 
   C  15    2.9610     4.1000     2.4708     5.3848     3.7549     4.9250 
   C  16    2.4667     3.7590     2.1821     5.1299     3.2792     4.5719 
   C  17    2.8466     3.7598     2.1807     4.9292     3.5738     4.5726 
   O  18    3.7672     4.9250     3.2958     6.2036     4.5678     5.7500 
   C  19    2.4625     1.4280     2.9549     1.4250     1.6500     0.8233 

              C   7      C   8      C   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.4259     0.0000 
   C   9    0.8125     2.1689     0.0000 
   O  10    2.1677     3.5792     1.4264     0.0000 
   C  11    1.6417     0.8192     2.4542     3.7557     0.0000 
   C  12    2.1711     0.8192     2.8358     4.2622     1.4250     0.0000 
   F  13    2.1736     1.6445     2.4621     3.7665     2.4636     1.4171 
   O  14    3.2875     4.5801     2.4750     1.4337     4.9292     5.1299 
   C  15    2.9620     1.6375     3.7557     5.1241     1.4264     1.4222 
   C  16    2.8466     1.4208     3.5738     4.9932     1.6466     0.8250 
   C  17    2.4667     1.4187     3.2792     4.5691     0.8250     1.6430 
   O  18    3.7680     2.4625     4.5684     5.9209     2.1795     2.1768 
   C  19    2.8451     3.7688     2.1802     2.1819     4.3459     4.1042 

              F  13      O  14      C  15      C  16      C  17      O  18
              ------------------------------------------------------------------
   F  13    0.0000 
   O  14    4.2746     0.0000 
   C  15    2.8394     6.2036     0.0000 
   C  16    2.1703     5.9270     0.8176     0.0000 
   C  17    2.9586     5.7542     0.8212     1.4208     0.0000 
   O  18    3.5775     7.0237     0.8250     1.4222     1.4243     0.0000 
   C  19    2.9650     1.6466     5.3848     4.9292     5.1310     6.2036 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   C   1    0.1397727944
   C   2   -0.0095789819
   C   3    0.0274579652
   C   4    0.3683391646
   C   5    0.0258979250
   C   6    0.1256989445
   C   7    0.0019237160
   C   8    0.0023661521
   C   9   -0.0035991262
   O  10   -0.2453037819
   C  11    0.0033519256
   C  12    0.0033519256
   F  13   -0.2041830999
   O  14   -0.2453037819
   C  15    0.1957452424
   C  16    0.0420289490
   C  17    0.0420289490
   O  18   -0.2865702207
   C  19    0.0165753391


BOND ANGLES
   3    1    5  Car  Car  Car    119.566
   3    1   13  Car  Car    F    120.113
   5    1   13  Car  Car    F    120.321
   5    2    6  Car  Car   C3    120.216
   5    2    9  Car  Car  Car    119.716
   6    2    9   C3  Car  Car    120.069
   1    3    7  Car  Car  Car    120.722
   1    3    8  Car  Car  Car    119.566
   7    3    8  Car  Car  Car    119.712
   6    4   10   C3  Cac O.co2    119.757
   6    4   14   C3  Cac O.co2    120.069
  10    4   14 O.co2  Cac O.co2    120.174
   1    5    2  Car  Car  Car    120.216
   2    6    4  Car   C3  Cac    120.069
   4    6   19  Cac   C3   C3    119.863
   2    6   19  Car   C3   C3    120.069
   3    7    9  Car  Car  Car    119.712
   3    8   11  Car  Car  Car    119.566
   3    8   12  Car  Car  Car    119.566
  11    8   12  Car  Car  Car    120.868
   2    9    7  Car  Car  Car    120.069
   8   11   17  Car  Car  Car    119.274
   8   12   16  Car  Car  Car    119.566
  16   15   18  Car  Car   O3    119.961
  16   15   17  Car  Car  Car    120.224
  17   15   18  Car  Car   O3    119.815
  12   16   15  Car  Car  Car    119.961
  11   17   15  Car  Car  Car    120.107


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


CHIRAL ATOMS
  18   15   17   11    179.974