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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
41502
Molecular Scaffold
diTH@@RfuTsajejXa@@
Molecular Formula
C8H8O
Elemental Composition %
C: 47.0588235294118%
H: 47.0588235294118%
O: 5.88235294117647%
N: 0%
Weight
120.151
Programa de Cálculo
G16
SMILES
C1O[C@@H]2C1=CC=CC=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c1-2-4-7-6-9-8(7)5-3-1/h1-5,8H,6H2/t8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OCXLESNRCGWRGA-QMMMGPOBSA-N