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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
39201
Molecular Scaffold
ditD@@yJYVkjEajijhhQRdL@
Molecular Formula
C7H8O2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 11.7647058823529%
N: 0%
Weight
124.139
Programa de Cálculo
G16
SMILES
C1O[C@@H]2C=C[C@H]3[C@@H]2O[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c1-2-5-7-4(1)6(9-7)3-8-5/h1-2,4-7H,3H2/t4-,5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NXNICTHHQMVSAA-JWXFUTCRSA-N