Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
38504
Molecular Scaffold
diLD@@yJYfaBZaxZjjjbaILPp@
Molecular Formula
C7H8O2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 11.7647058823529%
N: 0%
Weight
124.139
Programa de Cálculo
G16
SMILES
C(C1)[C@@]23O[C@]12[C@@H]1O[C@@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c1-2-7-5-4(8-5)3-6(1,7)9-7/h4-5H,1-3H2/t4-,5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KTPGOGXLZHLFAY-GBNDHIKLSA-N