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January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
19748
Molecular Scaffold
daTH@@RYfIjynZjjbQYFgH@
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
O=C1[C@@H]2C[C@@H]3[C@H]1[C@@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O/c8-7-3-1-4-5(2-3)6(4)7/h3-6H,1-2H2/t3-,4+,5-,6+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ITDQUAQMICQLER-FBXFSONDSA-N