Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
16846
Molecular Scaffold
dadH@@RYUifyijiJSP@
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
O=C1C=C[C@H](C2)[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O/c8-7-2-1-5-3-6(5)4-7/h1-2,5-6H,3-4H2/t5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SGQPCZNEDUMQIF-RITPCOANSA-N