Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
43042
Molecular Scaffold
ditH@@RYfZZnXVjijIIbjM@@
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=C1[C@H]2C=C[C@H]3[C@@H]1C[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c9-8-5-2-1-4-6(5)3-7(4)8/h1-2,4-7H,3H2/t4-,5+,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KNXWULTYQHRUTJ-UCROKIRRSA-N