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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
37556
Molecular Scaffold
diLH@@Rf{TqBJnFjijhhRSDT@
Molecular Formula
C8H8O
Elemental Composition %
C: 47.0588235294118%
H: 47.0588235294118%
O: 5.88235294117647%
N: 0%
Weight
120.151
Programa de Cálculo
G16
SMILES
C1[C@]2([C@H]3O[C@@H]2[C@H]32)C2=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c1-2-4-5-6-8(4,3-1)7(5)9-6/h2,5-7H,1,3H2/t5-,6-,7+,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DUGTUQBBXVKEPL-ODANAHCNSA-N