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3-Quinolinecarboxaldehyde
3-Quinolinecarboxaldehyde ID: B187347
CAS:13669-42-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:n1c2c(cc(c1)C=O)cccc2	
FORMULA: C10H7NO
MASS: 157.1687
EXACT MASS: 157.0527638
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.4316     0.0000 
   C   3    0.8254     0.8250     0.0000 
   C   4    1.4321     1.4333     1.6517     0.0000 
   C   5    1.6542     0.8305     1.4321     0.8254     0.0000 
   C   6    0.8192     1.6529     1.4251     0.8333     1.4347     0.0000 
   O   7    2.8550     2.4745     2.9707     1.4229     1.6440     2.1862 
   C   8    2.1821     2.1869     2.4745     0.8228     1.4293     1.4342 
   C   9    2.1833     0.8233     1.4280     2.1859     1.4333     2.4762 
   C  10    1.4250     1.4280     0.8233     2.4750     2.1856     2.1746 
   C  11    2.4720     1.4250     1.6466     2.8583     2.1851     2.9705 
   C  12    2.1777     1.6466     1.4250     2.9738     2.4771     2.8500 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    0.8250     0.0000 
   C   9    2.9756     2.8625     0.0000 
   C  10    3.7760     3.2978     1.6500     0.0000 
   C  11    3.7791     3.5973     0.8233     1.4280     0.0000 
   C  12    4.1211     3.7791     1.4280     0.8233     0.8250     0.0000 




ATOMIC CHARGES
   N   1   -0.2437321883
   C   2    0.0178013641
   C   3    0.0813087771
   C   4    0.0613547474
   C   5    0.0063424970
   C   6    0.1020727654
   O   7   -0.2830909952
   C   8    0.2357051607
   C   9    0.0014982694
   C  10    0.0190971553
   C  11    0.0000978384
   C  12    0.0015446086


BOND ANGLES
   3    1    6  Car  Nar  Car    120.113
   3    2    9  Car  Car  Car    120.069
   3    2    5  Car  Car  Car    119.782
   5    2    9  Car  Car  Car    120.150
   1    3    2  Nar  Car  Car    120.321
   2    3   10  Car  Car  Car    120.069
   1    3   10  Nar  Car  Car    119.611
   5    4    6  Car  Car  Car    119.750
   6    4    8  Car  Car   C2    119.993
   5    4    8  Car  Car   C2    120.257
   2    5    4  Car  Car  Car    119.897
   1    6    4  Nar  Car  Car    120.137
   4    8    7  Car   C2   O2    119.422
   2    9   11  Car  Car  Car    119.863
   3   10   12  Car  Car  Car    119.863
   9   11   12  Car  Car  Car    120.069
  10   12   11  Car  Car  Car    120.069


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