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ethyl 2-(3,4-dihydro-2-oxoquinolin-1(2H)-yl)acetate
ethyl 2-(3,4-dihydro-2-oxoquinolin-1(2H)-yl)acetate
ID: BP-11617
Supplier:BroadPharm

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SMILES:N1(C(=O)CCc2c1cccc2)CC(=O)OCC	
FORMULA: C13H15NO3
MASS: 233.2631
EXACT MASS: 233.1051933
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.5974     0.0000 
   C   3    0.6011     1.0375     0.0000 
   C   4    0.6000     1.0377     1.0399     0.0000 
   C   5    1.0377     1.2000     1.5863     0.5974     0.0000 
   C   6    1.0399     1.1985     0.6000     1.5879     2.0776     0.0000 
   C   7    1.0377     0.6000     1.1985     1.5865     1.8000     1.0375 
   O   8    1.0375     0.6011     1.5870     1.1985     1.0399     1.7996 
   O   9    1.5865     1.8000     2.0776     1.0377     0.6000     2.6147 
   C  10    1.2000     1.0377     1.0399     1.8000     2.1626     0.6011 
   O  11    1.1985     1.0399     1.7996     1.0375     0.6011     2.1630 
   C  12    1.0417     1.5869     0.6010     1.2021     1.7995     1.0398 
   C  13    1.5891     1.7995     1.0398     2.0797     2.6150     0.6010 
   C  14    1.7995     1.5891     2.4006     1.5869     1.0417     2.7501 
   C  15    1.5870     2.0750     1.0375     1.7996     2.3970     1.1985 
   C  16    2.1600     1.7996     2.7475     2.0750     1.5870     2.9981 
   C  17    1.7996     2.1600     1.1985     2.1630     2.7469     1.0375 

              C   7      O   8      O   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.0399     0.0000 
   O   9    2.4000     1.5879     0.0000 
   C  10    0.5974     1.5863     2.7490     0.0000 
   O  11    1.5879     0.6000     1.0399     2.0776     0.0000 
   C  12    1.7995     2.0792     2.1629     1.5891     2.1640     0.0000 
   C  13    1.5869     2.4006     3.1174     1.0417     2.7501     1.2000 
   C  14    2.0797     1.0398     1.2021     2.6150     0.6010     2.7514 
   C  15    2.1600     2.6132     2.7469     1.7996     2.7475     0.5975 
   C  16    2.1630     1.1985     1.7996     2.7469     1.0375     3.1739 
   C  17    2.0750     2.7475     3.1726     1.5870     2.9981     1.0378 

              C  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    3.3422     0.0000 
   C  15    1.0378     3.3397     0.0000 
   C  16    3.5991     0.5975     3.7432     0.0000 
   C  17    0.5975     3.5991     0.6000     3.9309     0.0000 



ATOMIC CHARGES
   N   1   -0.2483793853
   C   2    0.2301041798
   C   3    0.0503873917
   C   4    0.2080092616
   C   5    0.3378581156
   C   6   -0.0079805863
   C   7    0.0903378454
   O   8   -0.2745128662
   O   9   -0.2481699779
   C  10    0.0371894612
   O  11   -0.4473145384
   C  12    0.0145940545
   C  13   -0.0030248135
   C  14    0.2086113961
   C  15    0.0012591416
   C  16    0.0512710110
   C  17   -0.0002396910


BOND ANGLES
   2    1    3   C2  Nam  Car    119.917
   2    1    4   C2  Nam   C3    120.145
   3    1    4  Car  Nam   C3    119.939
   1    2    7  Nam   C2   C3    120.145
   1    2    8  Nam   C2   O2    119.917
   7    2    8   C3   C2   O2    119.939
   1    3    6  Nam  Car  Car    119.939
   1    3   12  Nam  Car  Car    120.118
   6    3   12  Car  Car  Car    119.944
   1    4    5  Nam   C3   C2    120.145
   4    5    9   C3   C2   O2    120.145
   4    5   11   C3   C2   O3    119.917
   9    5   11   O2   C2   O3    119.939
   3    6   10  Car  Car   C3    119.939
   3    6   13  Car  Car  Car    119.944
  10    6   13   C3  Car  Car    120.118
   2    7   10   C2   C3   C3    120.145
   6   10    7  Car   C3   C3    119.917
   5   11   14   C2   O3   C3    120.118
   3   12   15  Car  Car  Car    119.917
   6   13   17  Car  Car  Car    119.917
  11   14   16   O3   C3   C3    119.917
  12   15   17  Car  Car  Car    120.140
  13   17   15  Car  Car  Car    120.140


TORSION ANGLES
   7    2    1    3      0.026
   7    2    1    4    179.974
   8    2    1    3    179.974
   8    2    1    4      0.026
   6    3    1    2      0.026
   6    3    1    4    179.974
  12    3    1    2    179.974
  12    3    1    4      0.026
   5    4    1    2      0.026
   5    4    1    3    179.974
   9    5    4    1    179.974
  11    5    4    1      0.026
  10    6    3    1      0.026
  10    6    3   12    179.974
  13    6    3    1    179.974
  13    6    3   12      0.026
  10    7    2    1      0.026
  10    7    2    8    179.974
   7   10    6    3      0.026
   7   10    6   13    179.974
  14   11    5    4    179.974
  14   11    5    9      0.026
  15   12    3    1    179.974
  15   12    3    6      0.026
  17   13    6    3      0.026
  17   13    6   10    179.974
  16   14   11    5    179.974
  17   15   12    3      0.026
  13   17   15   12      0.026
   2    7   10    6      0.026
   6   13   17   15      0.026