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January 28, 2026
C4H4O3
Datos Químicos de C4H4O3
ID
2572
Molecular Scaffold
eOHBNZ`@
Molecular Formula
C4H4O3
Elemental Composition %
C: 36.3636363636364%
H: 36.3636363636364%
O: 27.2727272727273%
N: 0%
Weight
100.073
Programa de Cálculo
G16
SMILES
O=CC1(C=O)OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H4O3/c5-1-4(2-6)3-7-4/h1-2H,3H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RQDHITHJDZEUPP-UHFFFAOYSA-N