Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
43960
Molecular Scaffold
ditH@@RYkjfxVjfjQIT@
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@@]2(C3)C=CC[C@@]23C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c9-6-4-7-2-1-3-8(6,7)5-7/h1,3H,2,4-5H2/t7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XWEAAZWFVYTKOM-YUMQZZPRSA-N