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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
44014
Molecular Scaffold
diLH@@RYerZfknEjjjjdaRdry@@
Molecular Formula
C8H8O
Elemental Composition %
C: 47.0588235294118%
H: 47.0588235294118%
O: 5.88235294117647%
N: 0%
Weight
120.151
Programa de Cálculo
G16
SMILES
O=C(C1)[C@H]2[C@H]3[C@]11[C@@H]2[C@@H]3C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c9-4-2-8-1-3-6(8)5(4)7(3)8/h3,5-7H,1-2H2/t3-,5+,6-,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SWCVCCGTKRLCIE-BOSCHMPASA-N