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January 28, 2026
C5H6O2
Datos Químicos de C5H6O2
ID
1856
Molecular Scaffold
gFq@@drfmM@@
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@@H](C1)C=CC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-2,4,6H,3H2/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DHNDDRBMUVFQIZ-BYPYZUCNSA-N