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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
37605
Molecular Scaffold
dnDH@@RYoJifjZQIR@
Molecular Formula
C8H8O
Elemental Composition %
C: 47.0588235294118%
H: 47.0588235294118%
O: 5.88235294117647%
N: 0%
Weight
120.151
Programa de Cálculo
G16
SMILES
C=CC1=C[C@@H](C2)[C@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c1-2-5-3-6-4-7(9)8(5)6/h2-3,6,8H,1,4H2/t6-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YHSRKFYKODXHJM-XPUUQOCRSA-N