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2-hydroxy-5-(pyridin-3-yl)benzaldehyde
2-hydroxy-5-(pyridin-3-yl)benzaldehyde
ID: BP-11717
Supplier:BroadPharm

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SMILES:c1cncc(c1)c1cc(c(cc1)O)C=O	
FORMULA: C12H9NO2
MASS: 199.2054
EXACT MASS: 199.0633285
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5999     0.0000 
   N   3    1.0391     0.6000     0.0000 
   C   4    1.1999     1.0392     0.6000     0.0000 
   C   5    1.0392     1.1999     1.0391     0.5999     0.0000 
   C   6    0.6000     1.0391     1.1999     1.0391     0.6000     0.0000 
   C   7    1.5854     1.7979     1.5854     1.0374     0.5979     1.0374 
   C   8    2.0766     2.1612     1.7979     1.1979     1.0374     1.5858 
   C   9    2.6134     2.7474     2.3978     1.7979     1.5854     2.0766 
   C  10    2.7474     2.9978     2.7474     2.1612     1.7979     2.1613 
   C  11    2.3979     2.7474     2.6134     2.0766     1.5855     1.7979 
   C  12    1.7979     2.1612     2.0766     1.5858     1.0375     1.1979 
   O  13    3.3365     3.5958     3.3365     2.7454     2.3958     2.7454 
   C  14    3.1135     3.1715     2.7468     2.1603     2.0743     2.6108 
   O  15    3.6433     3.6441     3.1699     2.6099     2.6089     3.1681 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    1.0392     0.6000     0.0000 
   C  10    1.2000     1.0392     0.6000     0.0000 
   C  11    1.0392     1.2000     1.0392     0.6000     0.0000 
   C  12    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   O  13    1.7979     1.5855     1.0375     0.5979     1.0374     1.5854 
   C  14    1.5843     1.0369     0.5957     1.0340     1.5824     1.7956 
   O  15    2.1578     1.5823     1.1936     1.5804     2.1564     2.3935 

              O  13      C  14      O  15
              ---------------------------------
   O  13    0.0000 
   C  14    1.1943     0.0000 
   O  15    1.5804     0.5979     0.0000 



ATOMIC CHARGES
   C   1    0.0206805019
   C   2    0.0988837807
   N   3   -0.2423188732
   C   4    0.0988349396
   C   5    0.0191875241
   C   6    0.0031395432
   C   7    0.0018026617
   C   8    0.0065457163
   C   9    0.0810824051
   C  10    0.1988425463
   C  11    0.0421362163
   C  12    0.0033327903
   O  13   -0.2864619047
   C  14    0.2373460177
   O  15   -0.2830338653


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Nar    120.001
   2    3    4  Car  Nar  Car    119.999
   3    4    5  Nar  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car  Car    120.004
   6    5    7  Car  Car  Car    119.995
   1    6    5  Car  Car  Car    119.999
   5    7    8  Car  Car  Car    119.995
   5    7   12  Car  Car  Car    120.004
   8    7   12  Car  Car  Car    120.001
   7    8    9  Car  Car  Car    119.999
   8    9   10  Car  Car  Car    120.001
   8    9   14  Car  Car   C2    120.279
  10    9   14  Car  Car   C2    119.720
   9   10   11  Car  Car  Car    120.001
   9   10   13  Car  Car   O3    120.004
  11   10   13  Car  Car   O3    119.995
  10   11   12  Car  Car  Car    119.999
   7   12   11  Car  Car  Car    120.001
   9   14   15  Car   C2   O2    179.716


TORSION ANGLES
   2    3    4    5      0.026
   3    4    5    6      0.026
   3    4    5    7    179.974
   4    5    6    1      0.026
   7    5    6    1    179.974
   5    6    1    2      0.026
   4    5    7    8      0.026
   4    5    7   12    179.974
   6    5    7    8    179.974
   6    5    7   12      0.026
   5    7    8    9    179.974
  12    7    8    9      0.026
   7    8    9   10      0.026
   7    8    9   14    179.974
   8    9   10   11      0.026
   8    9   10   13    179.974
  14    9   10   11    179.974
  14    9   10   13      0.026
   9   10   11   12      0.026
  13   10   11   12    179.974
  10   11   12    7      0.026
  11   12    7    5    179.974
  11   12    7    8      0.026
   8    9   14   15      0.026
  10    9   14   15    179.974
   6    1    2    3      0.026
   1    2    3    4      0.026