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January 28, 2026
C5H6O2
Datos Químicos de C5H6O2
ID
3123
Molecular Scaffold
gJq@@eLmcUUL`@
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[C@@]12OC[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6O2/c6-3-5-1-4(5)2-7-5/h3-4H,1-2H2/t4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QUYMQINBDNTTAF-CRCLSJGQSA-N