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2,3-DIHYDRO-1,4-BENZODIOXIN-5-YLMETHANOL
2,3-DIHYDRO-1,4-BENZODIOXIN-5-YLMETHANOL
ID: BP-11229
CAS:274910-19-9
Supplier:BroadPharm

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SMILES:c12c(CO)cccc1OCCO2	
FORMULA: C9H10O3
MASS: 166.1739
EXACT MASS: 166.0629942
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2500     0.0000 
   C   3    1.2471     2.1634     0.0000 
   O   4    1.2507     2.1654     2.1625     0.0000 
   O   5    2.1634     3.3061     1.2500     2.4978     0.0000 
   C   6    2.1654     1.2507     3.3055     2.5000     4.3288     0.0000 
   O   7    3.3074     2.1654     4.3288     3.7500     5.4476     1.2500 
   C   8    2.1634     1.2471     2.5000     3.3055     3.7500     2.1625 
   C   9    2.4978     2.1625     2.1654     3.7484     3.3074     3.3054 
   C  10    2.1625     2.4978     1.2507     3.3054     2.1654     3.7484 
   C  11    2.1654     3.3074     2.4978     1.2500     2.1625     3.7500 
   C  12    2.5000     3.7500     2.1634     2.1654     1.2471     4.5071 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.4978     0.0000 
   C   9    3.7484     1.2507     0.0000 
   C  10    4.5056     2.1654     1.2500     0.0000 
   C  11    5.0000     4.3288     4.5056     3.7484     0.0000 
   C  12    5.7284     4.5061     4.3288     3.3055     1.2507     0.0000 




ATOMIC CHARGES
   C   1    0.1708039589
   C   2    0.0475996279
   C   3    0.1721467057
   O   4   -0.4686114262
   O   5   -0.4683810949
   C   6    0.2116969113
   O   7   -0.2150603971
   C   8    0.0014762805
   C   9    0.0030736448
   C  10    0.0400286799
   C  11    0.2526068987
   C  12    0.2526202104


BOND ANGLES
   2    1    3  Car  Car  Car    120.077
   2    1    4  Car  Car   O3    119.982
   3    1    4  Car  Car   O3    119.941
   1    2    6  Car  Car   C3    119.982
   1    2    8  Car  Car  Car    120.077
   6    2    8   C3  Car  Car    119.941
   1    3    5  Car  Car   O3    120.077
   1    3   10  Car  Car  Car    119.941
   5    3   10   O3  Car  Car    119.982
   1    4   11  Car   O3   C3    119.982
   3    5   12  Car   O3   C3    120.077
   2    6    7  Car   C3   O3    119.982
   2    8    9  Car  Car  Car    119.941
   8    9   10  Car  Car  Car    119.982
   3   10    9  Car  Car  Car    119.982
   4   11   12   O3   C3   C3    119.982
   5   12   11   O3   C3   C3    119.941


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