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Products Information


ID: 1701407982
Supplier:Focus Synthesis LLC.

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SMILES:C12C(C(=O)NC2=O)C2(N(O1)C)CCC2	
FORMULA: C9H12N2O3
MASS: 196.2032
EXACT MASS: 196.0847923
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   C   3    1.3413     0.8304     0.0000 
   N   4    1.3380     1.3362     0.8259     0.0000 
   O   5    0.8323     1.3450     2.0760     2.1702     0.0000 
   C   6    0.8230     1.3362     1.3441     0.8341     1.5703     0.0000 
   N   7    1.3515     1.3565     2.1868     2.5615     0.8351     2.1744 
   C   8    1.3423     0.8383     1.5876     2.1745     1.3428     2.0703 
   O   9    2.1424     1.4876     0.8199     1.4513     2.8211     2.1326 
   O  10    1.4272     2.1239     2.1764     1.5420     1.9012     0.8404 
   C  11    2.1083     2.1653     2.9947     3.3668     1.4058     2.9201 
   C  12    1.9220     1.1489     1.5131     2.2932     2.1332     2.4773 
   C  13    2.0775     1.6603     2.3769     2.9965     1.8010     2.8554 
   C  14    2.4971     1.8390     2.3261     3.0840     2.4565     3.1667 

              N   7      C   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.8338     0.0000 
   O   9    2.7732     2.0278     0.0000 
   O  10    2.6697     2.7679     2.9441     0.0000 
   C  11    0.8140     1.5273     3.5426     3.3054     0.0000 
   C  12    1.6410     0.8231     1.5910     3.2727     2.2360     0.0000 
   C  13    0.9943     0.8224     2.6936     3.4946     1.2095     1.1665 
   C  14    1.7377     1.1686     2.3761     3.9119     2.0437     0.8207 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    0.8362     0.0000 



ATOMIC CHARGES
   C   1    0.2250086640
   C   2    0.1323061019
   C   3    0.2518122174
   N   4   -0.1425451698
   O   5   -0.2749339928
   C   6    0.2776813728
   N   7   -0.1661093355
   C   8    0.0810002293
   O   9   -0.2727648205
   O  10   -0.2701820167
   C  11    0.1206405559
   C  12    0.0176143874
   C  13    0.0176143874
   C  14    0.0028574193


BOND ANGLES
   2    1    5   C3   C3   O3    108.506
   2    1    6   C3   C3   C2    108.352
   5    1    6   O3   C3   C2    143.142
   1    2    3   C3   C3   C2    108.247
   1    2    8   C3   C3   C3    107.611
   3    2    8   C2   C3   C3    144.142
   2    3    9   C3   C2   O2    128.697
   2    3    4   C3   C2  Nam    107.568
   4    3    9  Nam   C2   O2    123.735
   3    4    6   C2  Nam   C2    108.141
   1    5    7   C3   O3  Nox    108.309
   1    6    4   C3   C2  Nam    107.692
   4    6   10  Nam   C2   O2    134.125
   1    6   10   C3   C2   O2    118.184
   5    7   11   O3  Nox   C3    116.956
   5    7    8   O3  Nox   C3    107.141
   8    7   11   C3  Nox   C3    135.903
   2    8   12   C3   C3   C3     87.495
   2    8   13   C3   C3   C3    177.783
   2    8    7   C3   C3  Nox    108.433
  12    8   13   C3   C3   C3     90.288
   7    8   12  Nox   C3   C3    164.072
   7    8   13  Nox   C3   C3     73.784
   8   12   14   C3   C3   C3     90.622
   8   13   14   C3   C3   C3     89.592
  12   14   13   C3   C3   C3     89.498


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


CHIRAL ATOMS
   8   12   14   13      0.026
   8   12   14   13      0.026