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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
39359
Molecular Scaffold
ditD@@[IEDhJnxZjjjrIdy@aJsl@
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@@]23OC[C@@]2[CH]CO[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9O2/c1-2-8-6-3-7(6)5(1)4-9-7/h1,5-6H,2-4H2/t5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KSAMNUFDEHPSSS-QYNIQEEDSA-N