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January 28, 2026
C4H4O2
Datos Químicos de C4H4O2
ID
700
Molecular Scaffold
dfDD@@iJ[SDHjjjhhbKHR@
Molecular Formula
C4H4O2
Elemental Composition %
C: 40%
H: 40%
O: 20%
N: 0%
Weight
84.0738
Programa de Cálculo
G16
SMILES
O1[C@H]2[C@@H]3O[C@H]2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H4O2/c5-1-2-4(5)3(1)6-2/h1-4H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VXEQYUYBZOTZBI-UHFFFAOYSA-N