Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
54863
Molecular Scaffold
gGq@@eJqFuSRdR@
Molecular Formula
C7H8O2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 11.7647058823529%
N: 0%
Weight
124.139
Programa de Cálculo
G16
SMILES
CC([C@H]1C=C[C@H]2O[C@@H]12)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c1-4(8)5-2-3-6-7(5)9-6/h2-3,5-7H,1H3/t5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PHZOCLFLWXOHFT-QYNIQEEDSA-N