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January 28, 2026
C6H8O3
Datos Químicos de C6H8O3
ID
65239
Molecular Scaffold
dadL@@QdfWlInZjjcD@
Molecular Formula
C6H8O3
Elemental Composition %
C: 35.2941176470588%
H: 47.0588235294118%
O: 17.6470588235294%
N: 0%
Weight
128.127
Programa de Cálculo
G16
SMILES
C[C@]1([C@@H](CO2)C2=O)OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O3/c1-6(3-9-6)4-2-8-5(4)7/h4H,2-3H2,1H3/t4-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DCVTZPIMQXYSSB-XINAWCOVSA-N