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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
38557
Molecular Scaffold
diLH@@RfY|HjinFjjjfhbKDTi@@
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]34)C=C[C@@H]4[C@@H]3O[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c1-2-8-3-5(8)9-7-4(1)6(7)8/h1-2,4-7H,3H2/t4-,5+,6-,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NWBAVCALNZBRTI-RZUNNTJFSA-N