Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H6O2
Datos Químicos de C7H6O2
ID
43274
Molecular Scaffold
diTD@@IIf^inEifj@@
Molecular Formula
C7H6O2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 13.3333333333333%
N: 0%
Weight
122.123
Programa de Cálculo
G16
SMILES
O=C(C1(CC1)C=C1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6O2/c8-5-1-2-7(3-4-7)6(5)9/h1-2H,3-4H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LMSILPHAKQERQE-UHFFFAOYSA-N