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2-Chloro-6-methylquinoline-3-carboxaldehyde
2-Chloro-6-methylquinoline-3-carboxaldehyde
ID: BP-12080
CAS:73568-27-1
Supplier:BroadPharm

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SMILES:n1c(c(cc2c1ccc(c2)C)C=O)Cl	
FORMULA: C11H8ClNO
MASS: 205.6403
EXACT MASS: 205.0294416
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    2.1654     0.0000 
   C   3    1.2507     1.2500     0.0000 
   C   4    2.1634     2.1625     2.4978     0.0000 
   C   5    1.2471     2.4978     2.1625     1.2500     0.0000 
   C   6    2.5000     1.2507     2.1654     1.2471     2.1634     0.0000 
   C   7    3.3055     3.3054     3.7484     1.2507     2.1654     2.1625 
   C   8    3.3083     1.2508     2.1655     3.3055     3.7485     2.1667 
   C   9    2.1625     3.7484     3.3054     2.1654     1.2507     3.3055 
   O  10    3.7521     2.1667     2.5014     4.3292     4.5060     3.3096 
  Cl  11    2.1667     2.1655     1.2508     3.7485     3.3055     3.3083 
   C  12    3.7484     4.3291     4.5060     2.1666     2.5013     3.3054 
   C  13    3.3054     4.5060     4.3291     2.5013     2.1666     3.7484 
   C  14    4.9992     5.4485     5.7281     3.3096     3.7521     4.3292 

              C   7      C   8      C   9      O  10     Cl  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.3292     0.0000 
   C   9    2.5000     4.9992     0.0000 
   O  10    5.4485     1.2507     5.7281     0.0000 
  Cl  11    4.9992     2.5000     4.3292     2.1654     0.0000 
   C  12    1.2507     5.4485     2.1654     6.4958     5.7281     0.0000 
   C  13    2.1654     5.7281     1.2507     6.6150     5.4485     1.2500 
   C  14    2.1667     6.4959     3.3083     7.6049     6.9604     1.2508 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    2.1655     0.0000 



ATOMIC CHARGES
   N   1   -0.2338509166
   C   2    0.0706654219
   C   3    0.1414171412
   C   4    0.0175467671
   C   5    0.0822157763
   C   6    0.0071580850
   C   7   -0.0027569551
   C   8    0.2365264522
   C   9    0.0188063475
   O  10   -0.2830616809
  Cl  11   -0.0612302262
   C  12   -0.0217530461
   C  13   -0.0027110842
   C  14    0.0310279181


BOND ANGLES
   3    1    5  Car  Nar  Car    119.941
   3    2    8  Car  Car   C2    119.980
   3    2    6  Car  Car  Car    119.982
   6    2    8  Car  Car   C2    120.037
   1    3    2  Nar  Car  Car    119.982
   2    3   11  Car  Car   Cl    119.980
   1    3   11  Nar  Car   Cl    120.037
   5    4    6  Car  Car  Car    120.077
   5    4    7  Car  Car  Car    119.982
   6    4    7  Car  Car  Car    119.941
   1    5    4  Nar  Car  Car    120.077
   4    5    9  Car  Car  Car    119.982
   1    5    9  Nar  Car  Car    119.941
   2    6    4  Car  Car  Car    119.941
   4    7   12  Car  Car  Car    120.035
   2    8   10  Car   C2   O2    120.037
   5    9   13  Car  Car  Car    120.035
   7   12   14  Car  Car   C3    120.037
   7   12   13  Car  Car  Car    119.982
  13   12   14  Car  Car   C3    119.980
   9   13   12  Car  Car  Car    119.982


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