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2,3-Dihydro-5-oxo-(1H,5H)-benzo[ij]-
2,3-Dihydro-5-oxo-(1H,5H)-benzo[ij]-
ID: BP-11279
CAS:386715-48-6
Supplier:BroadPharm

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SMILES:n12c(=O)c(cc3c1c(ccc3)CCC2)C=O	
FORMULA: C13H11NO2
MASS: 213.2319
EXACT MASS: 213.0789786
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.2543     0.0000 
   C   3    2.1676     1.2500     0.0000 
   C   4    1.2471     2.1667     2.5014     0.0000 
   C   5    2.5000     2.1676     1.2543     2.1634     0.0000 
   C   6    2.1634     2.5014     2.1667     1.2500     1.2471     0.0000 
   O   7    2.1708     1.2507     2.1654     3.3096     3.3109     3.7521 
   C   8    3.3109     2.1654     1.2507     3.7521     2.1708     3.3096 
   C   9    2.1625     3.3096     3.7521     1.2507     3.3055     2.1654 
   C  10    1.2500     2.1676     3.3088     2.1634     3.7500     3.3061 
   O  11    4.3330     3.3074     2.1654     4.5087     2.5050     3.7521 
   C  12    3.3055     3.7521     3.3096     2.1654     2.1625     1.2507 
   C  13    2.1634     3.3083     4.3309     2.5000     4.5061     3.7500 
   C  14    3.7449     4.5060     4.3292     2.4978     3.3014     2.1625 
   C  15    3.3014     4.3292     4.5060     2.1625     3.7449     2.4978 
   C  16    2.4978     3.7521     4.5087     2.1654     4.3288     3.3074 

              O   7      C   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.5000     0.0000 
   C   9    4.3333     5.0027     0.0000 
   C  10    2.5050     4.3330     2.4978     0.0000 
   O  11    3.7500     1.2500     5.7306     5.4509     0.0000 
   C  12    5.0027     4.3333     2.5000     4.3288     4.5100     0.0000 
   C  13    3.7521     5.4501     2.1654     1.2471     6.4964     4.5071 
   C  14    5.7281     5.4485     2.1634     4.5027     5.7281     1.2471 
   C  15    5.4485     5.7281     1.2471     3.7449     6.2499     2.1634 
   C  16    4.5100     5.7306     1.2500     2.1625     6.6165     3.7500 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    4.3288     0.0000 
   C  15    3.3055     1.2500     0.0000 
   C  16    1.2507     3.3061     2.1634     0.0000 



ATOMIC CHARGES
   N   1   -0.2957314800
   C   2    0.2640133915
   C   3    0.0983111264
   C   4    0.0584273012
   C   5    0.0094912618
   C   6    0.0158270870
   O   7   -0.2668633637
   C   8    0.2389104771
   C   9   -0.0062487317
   C  10    0.1093702674
   O  11   -0.2829775275
   C  12    0.0014181765
   C  13    0.0293071125
   C  14   -0.0002272899
   C  15   -0.0028413003
   C  16    0.0298134916


BOND ANGLES
   2    1    4  Car  Nar  Car    120.037
   2    1   10  Car  Nar   C3    119.887
   4    1   10  Car  Nar   C3    120.077
   1    2    3  Nar  Car  Car    119.887
   1    2    7  Nar  Car   O2    120.131
   3    2    7  Car  Car   O2    119.982
   2    3    8  Car  Car   C2    119.982
   2    3    5  Car  Car  Car    119.887
   5    3    8  Car  Car   C2    120.131
   1    4    6  Nar  Car  Car    120.077
   1    4    9  Nar  Car  Car    119.941
   6    4    9  Car  Car  Car    119.982
   3    5    6  Car  Car  Car    120.037
   4    6    5  Car  Car  Car    120.077
   5    6   12  Car  Car  Car    119.941
   4    6   12  Car  Car  Car    119.982
   3    8   11  Car   C2   O2    119.982
   4    9   15  Car  Car  Car    119.941
   4    9   16  Car  Car   C3    119.982
  15    9   16  Car  Car   C3    120.077
   1   10   13  Nar   C3   C3    120.077
   6   12   14  Car  Car  Car    119.941
  10   13   16   C3   C3   C3    119.941
  12   14   15  Car  Car  Car    120.077
   9   15   14  Car  Car  Car    120.077
   9   16   13  Car   C3   C3    119.982


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