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January 28, 2026
C4H4O4
Datos Químicos de C4H4O4
ID
9473
Molecular Scaffold
gKP`@dfVj@@
Molecular Formula
C4H4O4
Elemental Composition %
C: 33.3333333333333%
H: 33.3333333333333%
O: 33.3333333333333%
N: 0%
Weight
116.072
Programa de Cálculo
G16
SMILES
O[C@](CO1)(C=O)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H4O4/c5-1-4(7)2-8-3(4)6/h1,7H,2H2/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PMBWUHUJJYFGCB-BYPYZUCNSA-N