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January 28, 2026
C5H6O3
Datos Químicos de C5H6O3
ID
18696
Molecular Scaffold
dadL@@SdfVZZnZjjSIR@
Molecular Formula
C5H6O3
Elemental Composition %
C: 35.7142857142857%
H: 42.8571428571429%
O: 21.4285714285714%
N: 0%
Weight
114.1
Programa de Cálculo
G16
SMILES
O=C1OCO[C@@H]2[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6O3/c6-5-3-1-4(3)7-2-8-5/h3-4H,1-2H2/t3-,4+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NIEFSVFFKSCVIV-DMTCNVIQSA-N