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(S)-2-benzylsuccinic acid
(S)-2-benzylsuccinic acid ID: B184424
CAS:3972-36-9
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=O)([C@H](CC(=O)O)Cc1ccccc1)O	
FORMULA: C11H12O4
MASS: 208.2106
EXACT MASS: 208.0735589
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8233     0.0000 
   C   3    1.6500     1.4280     0.0000 
   C   4    1.4280     0.8250     0.8233     0.0000 
   C   5    1.4292     0.8269     2.1829     1.4301     0.0000 
   O   6    0.8250     1.4259     2.4750     2.1807     1.6466     0.0000 
   O   7    2.4750     2.1848     0.8250     1.4321     2.8622     3.3000 
   O   8    0.8212     1.4250     1.4316     1.6487     2.1803     1.4264 
   O   9    1.4243     1.6445     0.8254     1.4250     2.4714     2.1795 
   C  10    2.1826     1.4292     2.4694     1.6461     0.8275     2.4741 
   C  11    2.8625     2.1877     3.2999     2.4766     1.4333     2.9773 
   C  12    2.4798     1.6565     2.1787     1.4293     1.4388     2.9790 
   C  13    3.5997     2.8625     3.7804     2.9767     2.1867     3.7819 
   C  14    3.3103     2.4870     2.8625     2.1916     2.1951     3.7891 
   C  15    3.7872     2.9825     3.5973     2.8625     2.4833     4.1299 

              O   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.1834     0.0000 
   O   9    1.4275     0.8250     0.0000 
   C  10    2.9736     2.8542     2.9676     0.0000 
   C  11    3.7850     3.5973     3.7791     0.8305     0.0000 
   C  12    2.4745     2.9757     2.8542     0.8292     1.4357     0.0000 
   C  13    4.1303     4.2875     4.3638     1.4333     0.8233     1.6559 
   C  14    2.9836     3.7886     3.6007     1.4357     1.6542     0.8305 
   C  15    3.7869     4.3693     4.2875     1.6559     1.4316     1.4333 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.4316     0.0000 
   C  15    0.8292     0.8233     0.0000 



ATOMIC CHARGES
   C   1    0.3652054358
   C   2    0.1189490465
   C   3    0.3654332004
   C   4    0.1256061340
   C   5    0.0381598577
   O   6   -0.2456417765
   O   7   -0.2456385095
   O   8   -0.2456417765
   O   9   -0.2456385095
   C  10   -0.0216216768
   C  11   -0.0042533108
   C  12   -0.0042533108
   C  13   -0.0003223907
   C  14   -0.0003223907
   C  15   -0.0000200226


BOND ANGLES
   2    1    6   C3  Cac O.co2    119.777
   2    1    8   C3  Cac O.co2    120.116
   6    1    8 O.co2  Cac O.co2    120.107
   1    2    4  Cac   C3   C3    120.069
   1    2    5  Cac   C3   C3    120.009
   4    2    5   C3   C3   C3    119.923
   4    3    7   C3  Cac O.co2    120.645
   4    3    9   C3  Cac O.co2    119.611
   7    3    9 O.co2  Cac O.co2    119.744
   2    4    3   C3   C3  Cac    120.069
   2    5   10   C3   C3  Car    119.511
   5   10   11   C3  Car  Car    119.652
   5   10   12   C3  Car  Car    120.566
  11   10   12  Car  Car  Car    119.782
  10   11   13  Car  Car  Car    120.150
  10   12   14  Car  Car  Car    119.782
  11   13   15  Car  Car  Car    120.069
  12   14   15  Car  Car  Car    120.150
  13   15   14  Car  Car  Car    120.069


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


CHIRAL ATOMS
  11   13   15   14      0.026