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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
40484
Molecular Scaffold
diLD@@yJ[nSDHfxZjjjjbHlQJd@
Molecular Formula
C7H8O2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 11.7647058823529%
N: 0%
Weight
124.139
Programa de Cálculo
G16
SMILES
C1O[C@H]1[C@@]12[C@H]3O[C@@H]1[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c1-3-5-7(1,4-2-8-4)6(3)9-5/h3-6H,1-2H2/t3-,4-,5-,6+,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PYHLQGUVAYBYFS-BNWJMWRWSA-N