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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
37129
Molecular Scaffold
diLD@@YJZUrlXnxZjjjbaXbgH@
Molecular Formula
C7H8O2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 11.7647058823529%
N: 0%
Weight
124.139
Programa de Cálculo
G16
SMILES
C1[C@@H]2[C@@]3(C4)OCO[C@@]34[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c1-4-5(1)7-2-6(4,7)8-3-9-7/h4-5H,1-3H2/t4-,5-,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WICWRDHVDMNIID-ZTYPAOSTSA-N