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January 28, 2026
C6H8O3
Datos Químicos de C6H8O3
ID
111950
Molecular Scaffold
gFq@@drfmM@@
Molecular Formula
C6H8O3
Elemental Composition %
C: 35.2941176470588%
H: 47.0588235294118%
O: 17.6470588235294%
N: 0%
Weight
128.127
Programa de Cálculo
G16
SMILES
CO[C@H]([C@@H]1O)C=CC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O3/c1-9-5-3-2-4(7)6(5)8/h2-3,5-6,8H,1H3/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IRKONCXNHGPFPK-PHDIDXHHSA-N