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3-aminochromen-2-one
3-aminochromen-2-one ID: AN-49592
CAS:1635-31-0
Supplier:AN PharmaTech Co Ltd

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SMILES:o1c2c(cc(N)c1=O)cccc2	74217
FORMULA: C9H7NO2
MASS: 161.1574
EXACT MASS: 161.0476785
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   N   3    2.6458     2.0000     0.0000 
   C   4    1.7320     3.0000     2.6458     0.0000 
   C   5    1.0000     2.6458     3.0000     1.0000     0.0000 
   C   6    2.0000     2.6458     1.7321     1.0000     1.7320     0.0000 
   C   7    2.6903     4.0416     3.4923     1.0417     1.7761     1.7603 
   C   8    1.7320     1.7321     1.0001     1.7320     2.0000     1.0000 
   C   9    1.7603     3.4923     4.0416     1.7760     1.0416     2.6902 
   C  10    3.0693     4.6536     4.4241     1.8001     2.0693     2.7087 
   C  11    1.0000     1.0001     1.7321     2.0000     1.7320     1.7320 
   C  12    2.7087     4.4241     4.6536     2.0693     1.8001     3.0693 
   H  13    2.6200     3.1408     1.8397     1.4158     2.2901     0.6200 
   H  14    3.1812     4.3809     3.5459     1.4559     2.3301     1.8711 
   H  15    1.8710     3.5458     4.3808     2.3300     1.4559     3.1811 
   H  16    3.6893     5.2634     4.9367     2.3594     2.6893     3.2062 
   H  17    3.2062     4.9367     5.2634     2.6893     2.3594     3.6893 
   H  18    3.1408     2.6200     0.6200     2.8292     3.3533     1.8397 
   H  19    2.8292     1.7732     0.6200     3.1408     3.3533     2.2901 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6799     0.0000 
   C   9    2.0693     3.0415     0.0000 
   C  10    1.0416     3.5321     1.8000     0.0000 
   C  11    3.0416     1.0000     2.6799     3.6766     0.0000 
   C  12    1.8001     3.6766     1.0416     1.0416     3.5321     0.0000 
   H  13    1.8548     1.4158     3.1850     2.8837     2.2901     3.4191 
   H  14    0.6200     2.8621     2.6893     1.4559     3.3913     2.3594 
   H  15    2.6893     3.3912     0.6200     2.3593     2.8620     1.4558 
   H  16    1.4559     4.0814     2.3593     0.6201     4.2806     1.4559 
   H  17    2.3594     4.2806     1.4558     1.4559     4.0814     0.6201 
   H  18    3.5408     1.4158     4.3865     4.5334     2.2901     4.8915 
   H  19    4.0437     1.4158     4.3826     4.9379     1.8397     5.0814 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.7531     0.0000 
   H  15    3.7142     3.3093     0.0000 
   H  16    3.2971     1.6658     2.8788     0.0000 
   H  17    4.0334     2.8788     1.6658     1.6658     0.0000 
   H  18    1.7321     3.4851     4.7820     4.9963     5.5100     0.0000 
   H  19    2.4522     4.1359     4.6553     5.4727     5.6788     1.0739 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   O   1   -0.4208893345
   O   2   -0.2431151062
   N   3   -0.3524323734
   C   4    0.0193470240
   C   5    0.1391661029
   C   6   -0.0233834237
   C   7   -0.0510198257
   C   8    0.1108513862
   C   9   -0.0186244208
   C  10   -0.0609757678
   C  11    0.3582124630
   C  12   -0.0582475055
   H  13    0.0645189568
   H  14    0.0624589607
   H  15    0.0654400143
   H  16    0.0617786602
   H  17    0.0618714888
   H  18    0.1425213504
   H  19    0.1425213504


BOND ANGLES
   5    1   11  Car   O2  Car    119.999
   8    3   18  Car  Npl   HC    119.998
   8    3   19  Car  Npl   HC    120.000
  18    3   19   HC  Npl   HC    120.002
   5    4    6  Car  Car  Car    120.001
   5    4    7  Car  Car  Car    120.884
   6    4    7  Car  Car  Car    119.116
   1    5    4   O2  Car  Car    120.001
   1    5    9   O2  Car  Car    119.120
   4    5    9  Car  Car  Car    120.879
   4    6    8  Car  Car  Car    119.999
   4    6   13  Car  Car   HC    120.001
   8    6   13  Car  Car   HC    120.001
   4    7   10  Car  Car  Car    119.554
   4    7   14  Car  Car   HC    120.218
  10    7   14  Car  Car   HC    120.228
   3    8    6  Npl  Car  Car    120.001
   3    8   11  Npl  Car  Car    119.998
   6    8   11  Car  Car  Car    120.001
   5    9   12  Car  Car  Car    119.563
   5    9   15  Car  Car   HC    120.214
  12    9   15  Car  Car   HC    120.223
   7   10   12  Car  Car  Car    119.563
   7   10   16  Car  Car   HC    120.217
  12   10   16  Car  Car   HC    120.221
   1   11    2   O2  Car   O2    120.001
   1   11    8   O2  Car  Car    120.001
   2   11    8   O2  Car  Car    119.998
   9   12   10  Car  Car  Car    119.558
   9   12   17  Car  Car   HC    120.222
  10   12   17  Car  Car   HC    120.221


TORSION ANGLES
  11    1    5    4      0.026
  11    1    5    9    179.974
   5    1   11    2    179.974
   5    1   11    8      0.026
  18    3    8    6      0.026
  18    3    8   11    179.974
  19    3    8    6    179.974
  19    3    8   11      0.026
   6    4    5    1      0.026
   6    4    5    9    179.974
   7    4    5    1    179.974
   7    4    5    9      0.026
   5    4    6    8      0.026
   5    4    6   13    179.974
   7    4    6    8    179.974
   7    4    6   13      0.026
   5    4    7   10      0.026
   5    4    7   14    179.974
   6    4    7   10    179.974
   6    4    7   14      0.026
   1    5    9   12    179.974
   1    5    9   15      0.026
   4    5    9   12      0.026
   4    5    9   15    179.974
   4    6    8    3    179.974
   4    6    8   11      0.026
  13    6    8    3      0.026
  13    6    8   11    179.974
   4    7   10   12      0.026
   4    7   10   16    179.974
  14    7   10   12    179.974
  14    7   10   16      0.026
   3    8   11    1    179.974
   3    8   11    2      0.026
   6    8   11    1      0.026
   6    8   11    2    179.974
   5    9   12   10      0.026
   5    9   12   17    179.974
  15    9   12   10    179.974
  15    9   12   17      0.026
   7   10   12    9      0.026
   7   10   12   17    179.974
  16   10   12    9    179.974
  16   10   12   17      0.026