Sign In Join Free

Products Information

piperazin-2-one
piperazin-2-one ID: AN-1675
CAS:5625-67-2
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:O=C1NCCNC1	231360
FORMULA: C4H8N2O
MASS: 100.1191
EXACT MASS: 100.0636629
INTERATOMIC DISTANCES

              O   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    2.6457     0.0000 
   N   3    1.7320     2.0000     0.0000 
   C   4    3.0000     1.0001     1.7321     0.0000 
   C   5    2.6458     1.7321     1.0001     1.0000     0.0000 
   C   6    1.7320     1.0000     1.7320     1.7321     2.0000     0.0000 
   C   7    1.0000     1.7320     1.0000     2.0000     1.7321     1.0000 
   H   8    3.4977     1.5969     2.0296     0.6200     1.0812     2.3452 
   H   9    3.4977     1.0813     2.3451     0.6200     1.5967     2.0295 
   H  10    2.8113     2.3451     1.0813     1.5967     0.6200     2.5068 
   H  11    3.2657     2.0296     1.5969     1.0812     0.6200     2.5069 
   H  12    2.1829     1.0812     2.3451     2.0295     2.5068     0.6200 
   H  13    1.4155     1.5968     2.0295     2.3452     2.5069     0.6200 
   H  14    3.1407     0.6200     2.6200     1.4158     2.2901     1.4158 
   H  15    1.8396     2.6200     0.6200     2.2901     1.4158     2.2901 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    2.5069     0.0000 
   H   9    2.5068     0.7971     0.0000 
   H  10    2.0295     1.5278     2.1652     0.0000 
   H  11    2.3452     0.7846     1.5278     0.7971     0.0000 
   H  12    1.5967     2.6463     2.1561     3.0556     2.9499     0.0000 
   H  13    1.0812     2.9533     2.6463     2.9499     3.0557     0.7971 
   H  14    2.2901     1.9204     1.2046     2.9097     2.4960     1.2045 
   H  15    1.4158     2.4960     2.9097     1.2046     1.9204     2.9097 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    1.9203     0.0000 
   H  15    2.4959     3.2400     0.0000 



ATOMIC CHARGES
   O   1   -0.2744157870
   N   2   -0.3066973223
   N   3   -0.3130466676
   C   4    0.0119098699
   C   5    0.0241613028
   C   6    0.0732545555
   C   7    0.2269415858
   H   8    0.0439395177
   H   9    0.0439395177
   H  10    0.0474397508
   H  11    0.0474397508
   H  12    0.0519661816
   H  13    0.0519661816
   H  14    0.1224396921
   H  15    0.1487618705


BOND ANGLES
   4    2    6   C3   N3   C3    120.001
   4    2   14   C3   N3   HC    119.998
   6    2   14   C3   N3   HC    120.001
   5    3    7   C3  Nam   C2    120.001
   5    3   15   C3  Nam   HC    119.998
   7    3   15   C2  Nam   HC    120.001
   2    4    5   N3   C3   C3    119.998
   2    4    8   N3   C3   HC    160.005
   2    4    9   N3   C3   HC     79.998
   5    4    8   C3   C3   HC     79.997
   5    4    9   C3   C3   HC    160.004
   8    4    9   HC   C3   HC     80.007
   3    5    4  Nam   C3   C3    119.998
   3    5   10  Nam   C3   HC     79.998
   3    5   11  Nam   C3   HC    160.005
   4    5   10   C3   C3   HC    160.004
   4    5   11   C3   C3   HC     79.997
  10    5   11   HC   C3   HC     80.007
   2    6    7   N3   C3   C2    120.001
   2    6   12   N3   C3   HC     79.995
   2    6   13   N3   C3   HC    160.002
   7    6   12   C2   C3   HC    160.004
   7    6   13   C2   C3   HC     79.997
  12    6   13   HC   C3   HC     80.007
   1    7    3   O2   C2  Nam    119.999
   1    7    6   O2   C2   C3    120.001
   3    7    6  Nam   C2   C3    120.001


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