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January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
18949
Molecular Scaffold
dfD@@DjYBRlJjjbBQDQH@
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
O=C[C@H]1[C@H]2[C@H]3[C@@H]1[C@@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O/c8-2-5-6-3-1-4(6)7(3)5/h2-7H,1H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MTYRITNEBLRCEI-UHFFFAOYSA-N