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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
78439
Molecular Scaffold
daTD@@IIf_BifyjjjIIbjL`@
Molecular Formula
C7H8O2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 11.7647058823529%
N: 0%
Weight
124.139
Programa de Cálculo
G16
SMILES
C[C@H]([C@@H]12)[C@@H]2[C@H]2O[C@@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c1-2-3-4(2)7-5(8)6(3)9-7/h2-4,6-7H,1H3/t3-,4-,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GYUKEDRSLHHNAP-KNOQVVGMSA-N