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Products Information


ID: 1701407986
Supplier:Focus Synthesis LLC.

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SMILES:N1(C(=O)NC2(C1=O)CCC2)CC=C	
FORMULA: C9H12N2O2
MASS: 180.2038
EXACT MASS: 180.0898776
INTERATOMIC DISTANCES

              N   1      C   2      C   3      N   4      C   5      O   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.8219     0.0000 
   C   3    0.8240     1.3293     0.0000 
   N   4    1.3283     0.8218     1.3245     0.0000 
   C   5    1.3324     1.3299     0.8218     0.8170     0.0000 
   O   6    1.4796     0.8250     2.1347     1.4559     2.1237     0.0000 
   O   7    1.3978     2.0951     0.8276     2.1473     1.5306     2.8563 
   C   8    0.8157     1.4694     1.4521     2.1235     2.1189     1.8266 
   C   9    1.2970     1.5308     2.0980     2.3361     2.5951     1.4695 
   C  10    2.0848     2.3514     2.8473     3.1622     3.4057     2.1614 
   C  11    2.0336     2.1573     1.2938     1.5863     0.8293     2.9522 
   C  12    1.9811     1.6325     1.6412     0.8176     0.8294     2.2495 
   C  13    2.5036     2.3513     1.9207     1.5830     1.1729     3.0382 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.6474     0.0000 
   C   9    2.4466     0.8249     0.0000 
   C  10    3.0569     1.4283     0.8281     0.0000 
   C  11    1.6258     2.7424     3.3295     4.1131     0.0000 
   C  12    2.3529     2.7966     3.1176     3.9457     1.1670     0.0000 
   C  13    2.4167     3.2907     3.7462     4.5651     0.8294     0.8210 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   N   1   -0.2072624144
   C   2    0.3296282865
   C   3    0.2506080988
   N   4   -0.1826850275
   C   5    0.1487827419
   O   6   -0.2503313314
   O   7   -0.2726372057
   C   8    0.1288249148
   C   9   -0.0042077106
   C  10   -0.0031368396
   C  11    0.0290047397
   C  12    0.0290047397
   C  13    0.0044070079


BOND ANGLES
   2    1    3   C2  Nam   C2    107.736
   2    1    8   C2  Nam   C3    127.621
   3    1    8   C2  Nam   C3    124.643
   1    2    4  Nam   C2  Nam    107.824
   1    2    6  Nam   C2   O2    127.901
   4    2    6  Nam   C2   O2    124.275
   1    3    5  Nam   C2   C3    108.111
   1    3    7  Nam   C2   O2    115.634
   5    3    7   C3   C2   O2    136.255
   2    4    5   C2  Nam   C3    108.484
   3    5   11   C2   C3   C3    103.182
   3    5   12   C2   C3   C3    167.391
   3    5    4   C2   C3  Nam    107.844
  11    5   12   C3   C3   C3     89.427
   4    5   11  Nam   C3   C3    148.974
   4    5   12  Nam   C3   C3     59.547
   1    8    9  Nam   C3   C2    104.484
   8    9   10   C3   C2   C2    119.559
   5   11   13   C3   C3   C3     90.000
   5   12   13   C3   C3   C3     90.573
  11   13   12   C3   C3   C3     90.000


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