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Acetysalicyclic acid impurity A
Acetysalicyclic acid impurity A ID: B187312
CAS:99-96-7
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=O)(c1ccc(cc1)O)O	
FORMULA: C7H6O3
MASS: 138.1207
EXACT MASS: 138.0316941
INTERATOMIC DISTANCES

              C   1      C   2      O   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8254     0.0000 
   O   3    0.8228     1.4293     0.0000 
   C   4    1.4218     0.8209     1.6436     0.0000 
   C   5    1.4250     0.8233     2.1787     1.4306     0.0000 
   O   6    0.8250     1.4316     1.4229     2.1781     1.6487     0.0000 
   C   7    2.4720     1.6466     2.9745     1.4375     1.4280     2.9732 
   C   8    2.1806     1.4259     2.4762     0.8326     1.6500     2.8575 
   C   9    2.1777     1.4250     2.8542     1.6553     0.8233     2.4720 
   O  10    3.2995     2.4741     3.7822     2.1916     2.1865     3.7829 

              C   7      C   8      C   9      O  10
              --------------------------------------------
   C   7    0.0000 
   C   8    0.8269     0.0000 
   C   9    0.8250     1.4301     0.0000 
   O  10    0.8275     1.4292     1.4352     0.0000 



ATOMIC CHARGES
   C   1    0.3877547577
   C   2    0.0799760529
   O   3   -0.2405521834
   C   4    0.0098577054
   C   5    0.0098577054
   O   6   -0.2405521834
   C   7    0.1957505625
   C   8    0.0422388905
   C   9    0.0422388905
   O  10   -0.2865701981


BOND ANGLES
   2    1    3  Car  Cac O.co2    120.257
   2    1    6  Car  Cac O.co2    120.321
   3    1    6 O.co2  Cac O.co2    119.422
   1    2    4  Cac  Car  Car    119.448
   1    2    5  Cac  Car  Car    119.611
   4    2    5  Car  Car  Car    120.941
   2    4    8  Car  Car  Car    119.160
   2    5    9  Car  Car  Car    119.863
   9    7   10  Car  Car   O3    120.566
   8    7    9  Car  Car  Car    119.923
   8    7   10  Car  Car   O3    119.511
   4    8    7  Car  Car  Car    120.045
   5    9    7  Car  Car  Car    120.069


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