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Products Information

4-Methoxy-1-indanone
4-Methoxy-1-indanone ID: B184464
CAS:13336-31-7
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c12c(C(=O)CC1)cccc2OC	
FORMULA: C10H10O2
MASS: 162.1852
EXACT MASS: 162.0680796
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7500     0.0000 
   C   3    1.2085     0.7445     0.0000 
   C   4    0.7432     1.2051     1.2042     0.0000 
   C   5    0.7432     1.2951     1.9122     1.3583     0.0000 
   C   6    1.2096     1.2096     0.7484     0.7450     1.9423     0.0000 
   O   7    1.9304     1.3258     0.7445     1.9262     2.5976     1.3296 
   O   8    1.2822     1.9686     2.4872     1.6121     0.7375     2.3255 
   C   9    1.2879     0.7391     1.3570     1.9033     1.4917     1.9392 
   C  10    1.4859     1.2875     2.0099     2.2176     1.2900     2.4649 
   C  11    1.2875     1.4900     2.2231     2.0084     0.7468     2.4662 
   C  12    1.9619     2.5774     3.1678     2.3546     1.2822     3.0610 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    3.2126     0.0000 
   C   9    1.6792     2.2292     0.0000 
   C  10    2.4177     1.9648     0.7468     0.0000 
   C  11    2.7925     1.2885     1.2900     0.7417     0.0000 
   C  12    3.8723     0.7432     2.6811     2.2292     1.4875     0.0000 




ATOMIC CHARGES
   C   1    0.0149772980
   C   2    0.0336575153
   C   3    0.1731719062
   C   4    0.0376336031
   C   5    0.1347903181
   C   6    0.0739180963
   O   7   -0.2913367030
   O   8   -0.4717449888
   C   9    0.0027247867
   C  10    0.0031827480
   C  11    0.0365741699
   C  12    0.2524512502


BOND ANGLES
   2    1    4  Car  Car   C3    107.623
   2    1    5  Car  Car  Car    120.301
   4    1    5   C3  Car  Car    132.076
   1    2    3  Car  Car   C2    107.931
   1    2    9  Car  Car  Car    119.746
   3    2    9   C2  Car  Car    132.323
   2    3    7  Car   C2   O2    125.862
   2    3    6  Car   C2   C3    108.237
   6    3    7   C3   C2   O2    125.900
   1    4    6  Car   C3   C3    108.736
   1    5    8  Car  Car   O3    119.975
   1    5   11  Car  Car  Car    119.556
   8    5   11   O3  Car  Car    120.469
   3    6    4   C2   C3   C3    107.472
   5    8   12  Car   O3   C3    119.975
   2    9   10  Car  Car  Car    120.111
   9   10   11  Car  Car  Car    120.143
   5   11   10  Car  Car  Car    120.143


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