Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
110692
Molecular Scaffold
dnDH@@RYXjiffjSER@
Molecular Formula
C7H8O2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 11.7647058823529%
N: 0%
Weight
124.139
Programa de Cálculo
G16
SMILES
CO[C@@H]([C@H]1C=C2)[C@@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c1-9-7-4-2-3-5(8)6(4)7/h2-4,6-7H,1H3/t4-,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YUTFMCRPPUBKPD-JSKYLQRQSA-N