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January 28, 2026
C5H6O2
Datos Químicos de C5H6O2
ID
2427
Molecular Scaffold
dfDH@@RftqBJjjjrHbI@@
Molecular Formula
C5H6O2
Elemental Composition %
C: 38.4615384615385%
H: 46.1538461538462%
O: 15.3846153846154%
N: 0%
Weight
98.1006
Programa de Cálculo
G16
SMILES
O[C@@]12[C@H]3O[C@@H]1[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6O2/c6-5-1-2-3(5)7-4(2)5/h2-4,6H,1H2/t2-,3-,4+,5-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KEVRNHIQWYDEOQ-OSFFAKEBSA-N