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Imidazolyl-4-ethanol
Imidazolyl-4-ethanol ID: API-42684
CAS:872-82-2
Supplier:APIchem

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SMILES:OCCc1[nH]cnc1	ChemMol.com
FORMULA: C5H8N2O
MASS: 112.1298
EXACT MASS: 112.0636629
INTERATOMIC DISTANCES

              O   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    3.5129     0.0000 
   N   3    4.0554     1.6180     0.0000 
   C   4    1.7321     1.7820     2.5876     0.0000 
   C   5    2.6458     1.0000     1.6180     1.0001     0.0000 
   C   6    1.0000     2.6767     3.0608     1.0000     1.7320     0.0000 
   C   7    3.0883     1.6180     1.0000     1.7821     0.9999     2.0885 
   C   8    4.2636     1.0000     0.9999     2.5876     1.6180     3.3317 
   H   9    2.1829     1.4934     2.6728     0.6200     1.0813     1.5968 
   H  10    1.4156     2.2511     3.2017     0.6200     1.5969     1.0813 
   H  11    1.0812     3.1692     3.2946     1.5968     2.1829     0.6200 
   H  12    1.5967     2.4139     2.5234     1.0813     1.4156     0.6199 
   H  13    3.6765     0.6200     2.2159     1.9763     1.4537     2.9537 
   H  14    2.9448     2.2159     1.4537     1.9763     1.4537     1.9696 
   H  15    4.8591     1.4537     1.4537     3.1610     2.2160     3.9407 
   H  16    0.6199     4.0543     4.4416     2.2900     3.1407     1.4158 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6180     0.0000 
   H   9    2.0509     2.4337     0.0000 
   H  10    2.3986     3.1348     0.7971     0.0000 
   H  11    2.2947     3.7158     2.2064     1.6889     0.0000 
   H  12    1.5291     2.9195     1.6889     1.4516     0.7970     0.0000 
   H  13    2.2159     1.4537     1.5104     2.3074     3.5047     2.8036 
   H  14    0.6200     2.2159     2.3869     2.5516     2.0054     1.3522 
   H  15    2.2160     0.6200     2.9438     3.6814     4.3347     3.5387 
   H  16    3.4493     4.7469     2.7806     2.0284     1.2046     1.9202 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    2.7973     0.0000 
   H  15    1.7289     2.7973     0.0000 
   H  16    4.2578     3.2062     5.3542     0.0000 



ATOMIC CHARGES
   O   1   -0.3946354080
   N   2   -0.3481277155
   N   3   -0.2439863805
   C   4    0.0122274448
   C   5    0.0374879148
   C   6    0.0495754014
   C   7    0.0484667442
   C   8    0.0935051067
   H   9    0.0350240320
   H  10    0.0350240320
   H  11    0.0560688790
   H  12    0.0560688790
   H  13    0.1664842914
   H  14    0.0847559813
   H  15    0.1026517067
   H  16    0.2094090906


BOND ANGLES
   6    1   16   C3   O3   HO    120.003
   5    2    8  Car  Nar  Car    107.997
   5    2   13  Car  Nar   HC    126.001
   8    2   13  Car  Nar   HC    126.001
   7    3    8  Car  Nar  Car    108.000
   5    4    6  Car   C3   C3    119.992
   5    4    9  Car   C3   HC     80.000
   5    4   10  Car   C3   HC    160.006
   6    4    9   C3   C3   HC    160.008
   6    4   10   C3   C3   HC     80.002
   9    4   10   HC   C3   HC     80.006
   2    5    4  Nar  Car   C3    125.995
   2    5    7  Nar  Car  Car    108.001
   4    5    7   C3  Car  Car    126.004
   1    6    4   O3   C3   C3    119.997
   1    6   11   O3   C3   HC     79.995
   1    6   12   O3   C3   HC    159.995
   4    6   11   C3   C3   HC    160.008
   4    6   12   C3   C3   HC     80.008
  11    6   12   HC   C3   HC     80.000
   3    7    5  Nar  Car  Car    108.000
   3    7   14  Nar  Car   HC    125.997
   5    7   14  Car  Car   HC    126.002
   2    8    3  Nar  Car  Nar    108.001
   2    8   15  Nar  Car   HC    125.999
   3    8   15  Nar  Car   HC    126.000


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