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2-ethyl-6-hydroxybenzoic acid
2-ethyl-6-hydroxybenzoic acid
ID: Cs00263
CAS:59681-42-4
Supplier:Clousem

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SMILES:c1ccc(c(c1O)C(=O)O)CC	
FORMULA: C9H10O3
MASS: 166.1739
EXACT MASS: 166.0629942
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    2.6379     1.5230     0.0000 
   C   4    3.0460     2.6379     1.5230     0.0000 
   C   5    2.6379     3.0460     2.6379     1.5230     0.0000 
   C   6    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
   O   7    2.6380     4.0296     4.5691     4.0296     2.6380     1.5231 
   C   8    4.0295     4.5690     4.0295     2.6379     1.5230     2.6380 
   C   9    4.5690     4.0295     2.6380     1.5230     2.6379     4.0295 
   C  10    5.4912     5.2758     4.0295     2.6379     3.0460     4.5690 
   O  11    5.2758     5.4912     4.5690     3.0460     2.6379     4.0295 
   O  12    4.5691     5.4913     5.2760     4.0296     2.6380     3.0461 

              O   7      C   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    3.0461     0.0000 
   C   9    5.2760     3.0460     0.0000 
   C  10    5.4913     2.6379     1.5230     0.0000 
   O  11    4.5691     1.5230     2.6379     1.5230     0.0000 
   O  12    2.6380     1.5231     4.5691     4.0296     2.6380     0.0000 




ATOMIC CHARGES
   C   1    0.0422287765
   C   2    0.0029644392
   C   3   -0.0038555860
   C   4   -0.0126789591
   C   5    0.1146159509
   C   6    0.2017268371
   O   7   -0.2863579653
   C   8    0.3905458681
   C   9    0.0266810700
   C  10    0.0050259131
   O  11   -0.2404481723
   O  12   -0.2404481723


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    120.000
   3    4    5  Car  Car  Car    119.999
   3    4    9  Car  Car   C3    120.002
   5    4    9  Car  Car   C3    119.999
   4    5    6  Car  Car  Car    119.999
   4    5    8  Car  Car  Cac    119.999
   6    5    8  Car  Car  Cac    120.002
   1    6    5  Car  Car  Car    120.000
   5    6    7  Car  Car   O3    119.999
   1    6    7  Car  Car   O3    120.001
   5    8   11  Car  Cac O.co2    120.000
   5    8   12  Car  Cac O.co2    119.999
  11    8   12 O.co2  Cac O.co2    120.001
   4    9   10  Car   C3   C3    120.000


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