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January 28, 2026
C7H8O2
Datos Químicos de C7H8O2
ID
90208
Molecular Scaffold
datD@@YJZyLPbzfjjjhhRSHT@
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[C@H]1O[C@]23[C@@]11O[C@@H]2[C@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O2/c1-3-7-4-2-6(7,8-3)5(4)9-7/h3-5H,2H2,1H3/t3-,4+,5+,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KJAGVMMOZHKWFP-CJZRUXIPSA-N