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5-Methyl-indanone
5-Methyl-indanone ID: B184465
CAS:4593-38-8
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c12c(cc(cc2)C)CCC1=O	
FORMULA: C10H10O
MASS: 146.1858
EXACT MASS: 146.0731649
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    1.2875     1.4859     2.0053     0.7432     1.2879     2.2139 
   C  10    1.4900     1.2875     2.2175     1.2879     0.7432     2.0044 
   C  11    2.2368     1.9693     2.9629     1.9705     1.2875     2.6418 

              C   7      O   8      C   9      C  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
   O   8    1.3296     0.0000 
   C   9    2.4567     2.4100     0.0000 
   C  10    2.4580     2.7859     0.7417     0.0000 
   C  11    3.1651     3.5281     1.2900     0.7468     0.0000 



ATOMIC CHARGES
   C   1    0.0307452233
   C   2   -0.0192935873
   C   3    0.1730733506
   C   4    0.0022032023
   C   5   -0.0084219642
   C   6    0.0345477845
   C   7    0.0738120786
   O   8   -0.2913380385
   C   9   -0.0041849655
   C  10   -0.0221595250
   C  11    0.0310164413


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    9  Car  Car  Car    120.110
   2    5   10  Car  Car  Car    119.556
   2    6    7  Car   C3   C3    108.379
   3    7    6   C2   C3   C3    107.803
   4    9   10  Car  Car  Car    120.301
   9   10   11  Car  Car   C3    120.143
   5   10    9  Car  Car  Car    120.301
   5   10   11  Car  Car   C3    119.556


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