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Biphenyl-4-yl-acetic acid
Biphenyl-4-yl-acetic acid ID: B187337
CAS:5728-52-9
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=O)(Cc1ccc(c2ccccc2)cc1)O	
FORMULA: C14H12O2
MASS: 212.2439
EXACT MASS: 212.0837296
INTERATOMIC DISTANCES

              C   1      C   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.9734     0.0000 
   O   3    0.8250     2.8542     0.0000 
   C   4    3.7754     0.8218     3.5878     0.0000 
   C   5    2.4741     0.8269     2.1785     1.4250     0.0000 
   C   6    2.8625     0.8208     2.9756     1.4218     1.4306     0.0000 
   C   7    0.8269     2.4741     1.4301     3.2958     2.1837     2.1875 
   C   8    1.4292     1.6508     1.6502     2.4725     1.4331     1.4334 
   O   9    0.8254     3.7794     1.4316     4.5884     3.2995     3.6007 
   C  10    2.1877     1.4238     2.4766     2.1752     1.6500     0.8254 
   C  11    1.6508     1.4292     1.4250     2.1777     0.8233     1.6553 
   C  12    4.1227     1.4295     3.7754     0.8250     1.6487     2.1781 
   C  13    4.3604     1.4250     4.2792     0.8269     2.1803     1.6394 
   C  14    4.9497     2.1833     4.5908     1.4301     2.4756     2.8518 
   C  15    5.1458     2.1777     5.0098     1.4292     2.8542     2.4627 
   C  16    5.4058     2.4720     5.1458     1.6502     2.9722     2.9644 

              C   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8233     0.0000 
   O   9    1.4292     2.1819     0.0000 
   C  10    1.4333     0.8264     2.8625     0.0000 
   C  11    1.4331     0.8333     2.4762     1.4342     0.0000 
   C  12    3.7797     2.9760     4.9482     2.8533     2.4720     0.0000 
   C  13    3.7754     2.9705     5.1469     2.4648     2.8542     1.4301 
   C  14    4.5936     3.7829     5.7751     3.5910     3.2989     0.8269 
   C  15    4.5869     3.7754     5.9427     3.2881     3.5910     1.6502 
   C  16    4.9460     4.1227     6.2247     3.7712     3.7767     1.4292 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    1.6500     0.0000 
   C  15    0.8233     1.4280     0.0000 
   C  16    1.4280     0.8233     0.8250     0.0000 



ATOMIC CHARGES
   C   1    0.3692189709
   C   2   -0.0000195039
   O   3   -0.2452766575
   C   4   -0.0000002446
   C   5   -0.0003095471
   C   6   -0.0003095471
   C   7    0.1403573679
   C   8   -0.0109481339
   O   9   -0.2452766575
   C  10   -0.0037180227
   C  11   -0.0037180227
   C  12   -0.0000000010
   C  13   -0.0000000010
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000


BOND ANGLES
   3    1    7 O.co2  Cac   C3    119.923
   3    1    9 O.co2  Cac O.co2    120.321
   7    1    9   C3  Cac O.co2    119.756
   4    2    5  Car  Car  Car    119.608
   5    2    6  Car  Car  Car    120.502
   4    2    6  Car  Car  Car    119.889
   2    4   12  Car  Car  Car    120.469
   2    4   13  Car  Car  Car    119.608
  12    4   13  Car  Car  Car    119.923
   2    5   11  Car  Car  Car    120.009
   2    6   10  Car  Car  Car    119.742
   1    7    8  Cac   C3  Car    120.009
   7    8   10   C3  Car  Car    120.649
   7    8   11   C3  Car  Car    119.780
  10    8   11  Car  Car  Car    119.571
   6   10    8  Car  Car  Car    120.397
   5   11    8  Car  Car  Car    119.780
   4   12   14  Car  Car  Car    119.923
   4   13   15  Car  Car  Car    120.009
  12   14   16  Car  Car  Car    120.009
  13   15   16  Car  Car  Car    120.069
  14   16   15  Car  Car  Car    120.069


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