Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
43124
Molecular Scaffold
diTH@@RYfZ[aZjedQX`@
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=CC[C@H]1C=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c9-8-6-2-1-3-7(8)5-4-6/h1-2,4-7H,3H2/t6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AMNSELKOTJCQLN-RQJHMYQMSA-N