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January 28, 2026
C5H4O2
Datos Químicos de C5H4O2
ID
3414
Molecular Scaffold
dnDD@@iIebZfZZiLSP@
Molecular Formula
C5H4O2
Elemental Composition %
C: 45.4545454545455%
H: 36.3636363636364%
O: 18.1818181818182%
N: 0%
Weight
96.0848
Programa de Cálculo
G16
SMILES
O=C1C=C[C@H]2O[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H4O2/c6-3-1-2-4-5(3)7-4/h1-2,4-5H/t4-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XBJAJFCHSYNWOJ-UHNVWZDZSA-N