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January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
48511
Molecular Scaffold
dnT@@DjYRlKFIjjjjhRKHRZ@@
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[C@@]12[C@@H]3[C@@H]4[C@H]2[C@@H]4[C@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c9-2-8-3-1-4(8)6-5(3)7(6)8/h2-7H,1H2/t3-,4-,5-,6+,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FQTPWJBFCHPCCT-FWRBPFIFSA-N