Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
10995
Molecular Scaffold
dnDH@@RYXjiffjcH@
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
C[C@]1([C@H]2C1)C=CC2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O/c1-7-3-2-6(8)5(7)4-7/h2-3,5H,4H2,1H3/t5-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YLPWCOUTZBTATO-FSPLSTOPSA-N