Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
16475
Molecular Scaffold
dndH@@RYgBIjYjjkDaQd@
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]2[C@H]3C[C@H]12)C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O/c1-7-4-2-3(5(4)7)6(7)8/h3-5H,2H2,1H3/t3-,4-,5+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BMUKPGDXPORNRP-HHJANIIPSA-N