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3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydro-2(3H)-furanone hydrochloride

3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydro-2(3H)-furanone hydrochloride ID: BBC/465
CAS:54-71-7
Supplier:Aronis

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SMILES:c1(n(cnc1)C)C[C@@H]1[C@@H](C(=O)OC1)CC.Cl	
FORMULA: C11H17ClN2O2
MASS: 244.7179
EXACT MASS: 244.0978555
INTERATOMIC DISTANCES

              C   1      N   2      C   3      N   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.3260     0.0000 
   C   3    4.4286     4.6328     0.0000 
   N   4    2.1511     2.1531     6.5130     0.0000 
   O   5    4.0659     3.8928     1.3308     5.9605     0.0000 
   C   6    2.3045     2.7821     2.1490     4.4330     2.1492     0.0000 
   C   7    1.3336     2.3738     3.4392     3.4418     3.4393     1.3308 
   C   8    2.1536     1.3326     5.9651     1.3352     5.1862     4.0779 
   C   9    3.5626     4.1122     1.3322     5.7122     2.1575     1.3325 
   C  10    1.3302     2.1492     5.7059     1.3266     5.3959     3.5591 
   C  11    2.7762     2.5892     2.1444     4.6366     1.3242     1.3248 
   O  12    5.7431     5.9663     1.3369     7.8432     2.3802     3.4441 
  Cl  13    4.1404     3.4872     8.1166     2.2434     7.2864     6.2220 
   C  14    2.3652     1.3287     3.9787     3.4415     2.9628     2.6543 
   C  15    4.2144     5.0465     2.3700     6.3213     3.4405     2.3646 
   C  16    5.5382     6.3114     2.7799     7.6531     4.0734     3.5578 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4484     0.0000 
   C   9    2.3702     5.4103     0.0000 
   C  10    2.3692     2.1538     4.7330     0.0000 
   C  11    2.3681     3.9028     2.1509     4.1042     0.0000 
   O  12    4.6839     7.2980     2.3726     6.9995     3.4422     0.0000 
  Cl  13    5.4737     2.1562     7.5522     3.5687     6.0315     9.4471 
   C  14    2.8979     2.3692     3.8468     3.4377     1.8385     5.2541 
   C  15    2.8861     6.2648     1.3216     5.1684     3.4314     2.8946 
   C  16    4.2146     7.5596     2.2978     6.4996     4.4243     2.6460 

             Cl  13      C  14      C  15      C  16
              --------------------------------------------
  Cl  13    0.0000 
   C  14    4.3653     0.0000 
   C  15    8.3444     5.0133     0.0000 
   C  16    9.6578     6.1436     1.3333     0.0000 



ATOMIC CHARGES
   C   1    0.0577494627
   N   2   -0.3104511980
   C   3    0.3165551986
   N   4   -0.2226966721
   O   5   -0.4484764961
   C   6    0.0602802023
   C   7    0.0496984537
   C   8    0.1783712902
   C   9    0.1030124350
   C  10    0.1133054937
   C  11    0.2092483163
   O  12   -0.2501182565
  Cl  13    0.0000000000
   C  14    0.1317263814
   C  15    0.0112231929
   C  16    0.0005721959


BOND ANGLES
   2    1    7  Nar  Car   C3    126.391
   2    1   10  Nar  Car  Car    108.020
   7    1   10   C3  Car  Car    125.589
   1    2    8  Car  Nar  Car    108.207
   1    2   14  Car  Nar   C3    125.984
   8    2   14  Car  Nar   C3    125.808
   9    3   12   C3   C2   O2    125.472
   5    3    9   O3   C2   C3    108.224
   5    3   12   O3   C2   O2    126.303
   8    4   10  Car  Nar  Car    108.029
   3    5   11   C2   O3   C3    107.738
   7    6    9   C3   C3   C3    125.729
   7    6   11   C3   C3   C3    126.190
   9    6   11   C3   C3   C3    108.081
   1    7    6  Car   C3   C3    119.749
   2    8    4  Nar  Car  Nar    107.622
   3    9    6   C2   C3   C3    107.502
   3    9   15   C2   C3   C3    126.518
   6    9   15   C3   C3   C3    125.980
   1   10    4  Car  Car  Nar    108.122
   5   11    6   O3   C3   C3    108.455
   9   15   16   C3   C3   C3    119.880


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


CHIRAL ATOMS
  11    5    3   12    179.974
  11    5    3   12    179.974