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January 28, 2026
C5H4O3
Datos Químicos de C5H4O3
ID
12620
Molecular Scaffold
gOp`@TfYkZY`@
Molecular Formula
C5H4O3
Elemental Composition %
C: 41.6666666666667%
H: 33.3333333333333%
O: 25%
N: 0%
Weight
112.084
Programa de Cálculo
G16
SMILES
O[C@@H](C=CC1=O)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H4O3/c6-3-1-2-4(7)5(3)8/h1-3,6H/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PBECSQDQTXLAFA-GSVOUGTGSA-N