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January 28, 2026
C5H6O4
Datos Químicos de C5H6O4
ID
55413
Molecular Scaffold
gFq`@jdrfmU@@
Molecular Formula
C5H6O4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 26.6666666666667%
N: 0%
Weight
130.099
Programa de Cálculo
G16
SMILES
CC([C@H]1OCOC1=O)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6O4/c1-3(6)4-5(7)9-2-8-4/h4H,2H2,1H3/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BTSPOLGGRMQUAS-SCSAIBSYSA-N