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Products Information

5-Methoxy-1-indanone
5-Methoxy-1-indanone ID: B184463
CAS:5111-70-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c12c(cc(cc2)OC)CCC1=O	
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    0.7393     1.2027     0.0000 
   C   4    0.7426     1.2900     1.3574     0.0000 
   C   5    1.2972     0.7468     1.9092     1.4917     0.0000 
   C   6    1.2027     0.7393     1.2000     1.9033     1.3583     0.0000 
   C   7    1.2017     1.2017     0.7426     1.9353     1.9385     0.7426 
   O   8    1.3200     1.9264     0.7472     1.6752     2.5951     1.9257 
   C   9    1.4900     1.2875     2.2175     1.2879     0.7432     2.0044 
   C  10    1.2875     1.4859     2.0053     0.7432     1.2879     2.2139 
   O  11    2.2368     1.9693     2.9629     1.9705     1.2875     2.6418 
   C  12    2.6780     2.5708     3.4171     2.2255     1.9612     3.2827 

              C   7      O   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.3296     0.0000 
   C   9    2.4580     2.7859     0.0000 
   C  10    2.4567     2.4100     0.7417     0.0000 
   O  11    3.1651     3.5281     0.7468     1.2900     0.0000 
   C  12    3.7314     3.8856     1.2833     1.4822     0.7396     0.0000 




ATOMIC CHARGES
   C   1    0.0309618474
   C   2   -0.0159713049
   C   3    0.1730761290
   C   4    0.0056377475
   C   5    0.0327386184
   C   6    0.0346596134
   C   7    0.0738135498
   O   8   -0.2913380267
   C   9    0.1384218900
   C  10    0.0369708066
   O  11   -0.4714372493
   C  12    0.2524663787


BOND ANGLES
   2    1    3  Car  Car   C2    107.719
   2    1    4  Car  Car  Car    119.589
   3    1    4   C2  Car  Car    132.692
   1    2    5  Car  Car  Car    120.143
   1    2    6  Car  Car   C3    107.719
   5    2    6  Car  Car   C3    132.138
   1    3    7  Car   C2   C3    108.379
   1    3    8  Car   C2   O2    125.245
   7    3    8   C3   C2   O2    126.376
   1    4   10  Car  Car  Car    120.110
   2    5    9  Car  Car  Car    119.556
   2    6    7  Car   C3   C3    108.379
   3    7    6   C2   C3   C3    107.803
  10    9   11  Car  Car   O3    120.143
   5    9   10  Car  Car  Car    120.301
   5    9   11  Car  Car   O3    119.556
   4   10    9  Car  Car  Car    120.301
   9   11   12  Car   O3   C3    119.392


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