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3-(2-Furyl)propionic acid
3-(2-Furyl)propionic acid ID: API-42911
CAS:935-13-7
Supplier:APIchem

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SMILES:o1c(CCC(=O)O)ccc1	ChemMol.com
FORMULA: C7H8O3
MASS: 140.1366
EXACT MASS: 140.0473441
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.7046     0.0000 
   O   3    3.6779     1.7321     0.0000 
   C   4    1.7820     2.6458     2.0000     0.0000 
   C   5    2.0886     1.7321     1.7320     1.0000     0.0000 
   C   6    1.0000     3.4641     3.0000     1.0000     1.7320     0.0000 
   C   7    1.6181     4.3965     3.6779     1.7821     2.6767     1.0000 
   C   8    1.6181     5.0580     4.5663     2.5876     3.3318     1.6180 
   C   9    3.0884     1.0000     1.0000     1.7321     1.0001     2.6458 
   C  10    1.0000     4.7031     4.5663     2.5876     3.0608     1.6180 
   H  11    2.3986     2.4060     1.4332     0.6200     1.0812     1.5968 
   H  12    2.0509     3.1512     2.1943     0.6200     1.5967     1.0813 
   H  13    1.5291     2.1829     2.3451     1.0812     0.6200     1.4156 
   H  14    2.2947     1.4156     2.0295     1.5967     0.6200     2.1829 
   H  15    2.2160     4.6191     3.6730     1.9763     2.9537     1.4538 
   H  16    2.2160     5.6699     5.1140     3.1609     3.9407     2.2160 
   H  17    1.4537     5.1146     5.1141     3.1610     3.5405     2.2160 
   H  18    4.3078     0.6200     1.8397     3.1407     2.2901     4.0130 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    3.5129     4.2637     0.0000 
   C  10    1.6180     1.0000     4.0554     0.0000 
   H  11    2.2510     3.1347     1.4157     3.2016     0.0000 
   H  12    1.4934     2.4337     2.1829     2.6729     0.7970     0.0000 
   H  13    2.4139     2.9195     1.5968     2.5234     1.4516     1.6889 
   H  14    3.1692     3.7158     1.0813     3.2945     1.6889     2.2064 
   H  15    0.6200     1.4537     3.6766     2.2160     2.3073     1.5105 
   H  16    1.4537     0.6200     4.8591     1.4538     3.6813     2.9437 
   H  17    2.2160     1.4538     4.5405     0.6200     3.7796     3.2829 
   H  18    4.9155     5.6210     1.4157     5.3039     2.8162     3.5956 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7970     0.0000 
   H  15    2.8036     3.5047     0.0000 
   H  16    3.5387     4.3346     1.7288     0.0000 
   H  17    2.9656     3.6991     2.7974     1.7289     0.0000 
   H  18    2.7806     2.0285     5.0923     6.2275     5.7265     0.0000 




ATOMIC CHARGES
   O   1   -0.4677919705
   O   2   -0.4806026594
   O   3   -0.2510089048
   C   4    0.0155416303
   C   5    0.0515870509
   C   6    0.1053779111
   C   7   -0.0207158016
   C   8   -0.0236576921
   C   9    0.3051082257
   C  10    0.0920680879
   H  11    0.0348653424
   H  12    0.0348653424
   H  13    0.0381619057
   H  14    0.0381619057
   H  15    0.0651746103
   H  16    0.0648986661
   H  17    0.1029150717
   H  18    0.2950512782


BOND ANGLES
   6    1   10  Car   O2  Car    107.997
   9    2   18   C2   O3   HO    120.002
   5    4    6   C3   C3  Car    119.998
   5    4   11   C3   C3   HC     80.006
   5    4   12   C3   C3   HC    159.999
   6    4   11  Car   C3   HC    159.996
   6    4   12  Car   C3   HC     80.002
  11    4   12   HC   C3   HC     79.993
   4    5    9   C3   C3   C2    120.004
   4    5   13   C3   C3   HC     80.006
   4    5   14   C3   C3   HC    159.999
   9    5   13   C2   C3   HC    159.990
   9    5   14   C2   C3   HC     79.997
  13    5   14   HC   C3   HC     79.993
   1    6    4   O2  Car   C3    126.000
   1    6    7   O2  Car  Car    108.003
   4    6    7   C3  Car  Car    125.997
   6    7    8  Car  Car  Car    107.998
   6    7   15  Car  Car   HC    126.004
   8    7   15  Car  Car   HC    125.997
   7    8   10  Car  Car  Car    107.998
   7    8   16  Car  Car   HC    125.997
  10    8   16  Car  Car   HC    126.004
   2    9    3   O3   C2   O2    120.005
   2    9    5   O3   C2   C3    120.004
   3    9    5   O2   C2   C3    119.992
   1   10    8   O2  Car  Car    108.003
   1   10   17   O2  Car   HC    125.999
   8   10   17  Car  Car   HC    125.998


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