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4-METHYLPHENYLACETIC ACID
4-METHYLPHENYLACETIC ACID
ID: BP-11242
CAS:622-47-9
Supplier:BroadPharm

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SMILES:C(=O)(Cc1ccc(cc1)C)O	
FORMULA: C9H10O2
MASS: 150.1745
EXACT MASS: 150.0680796
INTERATOMIC DISTANCES

              C   1      C   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2500     0.0000 
   O   3    1.2500     2.1650     0.0000 
   O   4    1.2501     2.1651     2.1651     0.0000 
   C   5    2.1650     1.2500     2.4999     3.3072     0.0000 
   C   6    2.4999     2.1650     2.1650     3.7500     1.2500     0.0000 
   C   7    3.7500     3.3072     3.3072     5.0001     2.1651     1.2501 
   C   8    4.5069     3.7500     4.3301     5.7283     2.5000     2.1651 
   C   9    4.3301     3.3072     4.5069     5.4487     2.1651     2.5000 
   C  10    3.3072     2.1651     3.7500     4.3302     1.2501     2.1651 
   C  11    5.7282     5.0000     5.4486     6.9597     3.7500     3.3072 

              C   7      C   8      C   9      C  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    1.2500     0.0000 
   C   9    2.1650     1.2500     0.0000 
   C  10    2.5000     2.1650     1.2500     0.0000 
   C  11    2.1650     1.2500     2.1650     3.3071     0.0000 



ATOMIC CHARGES
   C   1    0.3692189699
   C   2    0.1403571227
   O   3   -0.2452766575
   O   4   -0.2452766575
   C   5   -0.0109678916
   C   6   -0.0040404332
   C   7   -0.0045657049
   C   8   -0.0218690207
   C   9   -0.0045657049
   C  10   -0.0040404332
   C  11    0.0310264108


BOND ANGLES
   2    1    3   C3  Cac O.co2    120.001
   2    1    4   C3  Cac O.co2    120.001
   3    1    4 O.co2  Cac O.co2    119.998
   1    2    5  Cac   C3  Car    119.999
   6    5   10  Car  Car  Car    119.998
   2    5    6   C3  Car  Car    120.001
   2    5   10   C3  Car  Car    120.001
   5    6    7  Car  Car  Car    119.998
   6    7    8  Car  Car  Car    120.001
   7    8    9  Car  Car  Car    120.001
   7    8   11  Car  Car   C3    119.999
   9    8   11  Car  Car   C3    120.001
   8    9   10  Car  Car  Car    120.001
   5   10    9  Car  Car  Car    120.001


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