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January 28, 2026
C5H4O4
Datos Químicos de C5H4O4
ID
44451
Molecular Scaffold
ditB@@RfRYYjyaxVjjjKDTzB`@
Molecular Formula
C5H4O4
Elemental Composition %
C: 38.4615384615385%
H: 30.7692307692308%
O: 30.7692307692308%
N: 0%
Weight
128.083
Programa de Cálculo
G16
SMILES
O=C1O[C@H]2[C@H]3O[C@@H]1O[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H4O4/c6-4-5-8-2-1(7-4)3(2)9-5/h1-3,5H/t1-,2+,3-,5+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HJGSDNVLQROIGX-MSMWSGRESA-N