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Emoxipin hydrochloride 2-ethyl-6-methyl-3-pyridinol hydrochloride
Emoxipin hydrochloride
2-ethyl-6-methyl-3-pyridinol hydrochloride ID: BBC/452
CAS:13258-59-8
Supplier:Aronis

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SMILES:c1c(nc(c(c1)O)CC)C.Cl	
FORMULA: C8H12ClNO
MASS: 173.6400
EXACT MASS: 173.0607417
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8274     0.0000 
   N   3    1.4310     0.8256     0.0000 
   C   4    1.6520     1.4313     0.8271     0.0000 
   C   5    1.4272     1.6525     1.4340     0.8305     0.0000 
   C   6    0.8229     1.4305     1.6530     1.4326     0.8240     0.0000 
   C   7    1.4441     0.8348     1.4338     2.1918     2.4874     2.1957 
   C   8    2.4847     2.1911     1.4357     0.8328     1.4438     2.1954 
   C   9    2.9860     2.4842     1.6586     1.4398     2.2003     2.8724 
   O  10    2.1897     2.4869     2.1966     1.4416     0.8344     1.4366 
  Cl  11    4.4733     4.4071     3.7211     2.9760     3.0785     3.8800 

              C   7      C   8      C   9      O  10     Cl  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    2.8695     0.0000 
   C   9    2.9827     0.8292     0.0000 
   O  10    3.3217     1.6696     2.4988     0.0000 
  Cl  11    5.1478     2.3049     2.6068     2.5554     0.0000 



ATOMIC CHARGES
   C   1    0.0180096275
   C   2    0.0591880003
   N   3   -0.2507638488
   C   4    0.0973002215
   C   5    0.2090887402
   C   6    0.0444753949
   C   7    0.0520789129
   C   8    0.0491285766
   C   9    0.0068023048
   O  10   -0.2853079298
  Cl  11    0.0000000000


BOND ANGLES
   2    1    6  Car  Car  Car    120.185
   3    2    7  Nar  Car   C3    119.436
   1    2    3  Car  Car  Nar    119.926
   1    2    7  Car  Car   C3    120.638
   2    3    4  Car  Nar  Car    120.004
   3    4    8  Nar  Car   C3    119.750
   5    4    8  Car  Car   C3    120.463
   3    4    5  Nar  Car  Car    119.787
   6    5   10  Car  Car   O3    120.058
   4    5    6  Car  Car  Car    119.967
   4    5   10  Car  Car   O3    119.976
   1    6    5  Car  Car  Car    120.132
   4    8    9  Car   C3   C3    120.062


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