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January 28, 2026
C6H8O3
Datos Químicos de C6H8O3
ID
44969
Molecular Scaffold
diTL@@RdfVTfxVjjiLQH@
Molecular Formula
C6H8O3
Elemental Composition %
C: 35.2941176470588%
H: 47.0588235294118%
O: 17.6470588235294%
N: 0%
Weight
128.127
Programa de Cálculo
G16
SMILES
O=C1O[C@H]2CCO[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O3/c7-6-5-3-4(9-6)1-2-8-5/h4-5H,1-3H2/t4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WTAHXCRHSVUQDQ-RFZPGFLSSA-N