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(4-Cyano-phenyl)-acetic acid
(4-Cyano-phenyl)-acetic acid ID: B187338
CAS:5462-71-5
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N#Cc1ccc(CC(=O)O)cc1	
FORMULA: C9H7NO2
MASS: 161.1574
EXACT MASS: 161.0476785
INTERATOMIC DISTANCES

              N   1      C   2      C   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.8250     0.0000 
   C   3    4.1227     3.7754     0.0000 
   O   4    3.7754     3.5878     0.8250     0.0000 
   C   5    1.4295     0.8218     2.9734     2.8542     0.0000 
   C   6    3.7797     3.2958     0.8269     1.4301     2.4741     0.0000 
   C   7    2.9760     2.4725     1.4292     1.6502     1.6508     0.8233 
   O   8    4.9482     4.5884     0.8254     1.4316     3.7794     1.4292 
   C   9    1.6487     1.4250     2.4741     2.1785     0.8269     2.1837 
   C  10    2.1781     1.4218     2.8625     2.9756     0.8208     2.1875 
   C  11    2.8533     2.1752     2.1877     2.4766     1.4238     1.4333 
   C  12    2.4720     2.1777     1.6508     1.4250     1.4292     1.4331 

              C   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.1819     0.0000 
   C   9    1.4331     3.2995     0.0000 
   C  10    1.4334     3.6007     1.4306     0.0000 
   C  11    0.8264     2.8625     1.6500     0.8254     0.0000 
   C  12    0.8333     2.4762     0.8233     1.6553     1.4342     0.0000 




ATOMIC CHARGES
   N   1   -0.1908306601
   C   2    0.1004129494
   C   3    0.3692189729
   O   4   -0.2452766575
   C   5    0.0684282631
   C   6    0.1403578494
   C   7   -0.0109082692
   O   8   -0.2452766575
   C   9    0.0099666618
   C  10    0.0099666618
   C  11   -0.0030295571
   C  12   -0.0030295571


BOND ANGLES
   1    2    5   N1   C1  Car    120.469
   4    3    6 O.co2  Cac   C3    119.923
   6    3    8   C3  Cac O.co2    119.756
   4    3    8 O.co2  Cac O.co2    120.321
   2    5    9   C1  Car  Car    119.608
   2    5   10   C1  Car  Car    119.889
   9    5   10  Car  Car  Car    120.502
   3    6    7  Cac   C3  Car    120.009
   6    7   11   C3  Car  Car    120.649
   6    7   12   C3  Car  Car    119.780
  11    7   12  Car  Car  Car    119.571
   5    9   12  Car  Car  Car    120.009
   5   10   11  Car  Car  Car    119.742
   7   11   10  Car  Car  Car    120.397
   7   12    9  Car  Car  Car    119.780


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