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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
37104
Molecular Scaffold
diLH@@ReYXSBInFjjZhhbKDR@
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@@]23C=CC[C@@]12[C@@H]1O[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c1-2-7-4-8(7,3-1)6-5(7)9-6/h1-2,5-6H,3-4H2/t5-,6+,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RJKBLAPCDIYMBN-VGRMVHKJSA-N