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January 28, 2026
C5H6O4
Datos Químicos de C5H6O4
ID
83944
Molecular Scaffold
dadL@@IdfYinZjjQId@
Molecular Formula
C5H6O4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 26.6666666666667%
N: 0%
Weight
130.099
Programa de Cálculo
G16
SMILES
O[C@@H]1[C@@H]2OCO[C@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6O4/c6-2-4-3(7)5(2)9-1-8-4/h2,4-6H,1H2/t4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YHNITWIOPJVTCD-WHFBIAKZSA-N