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January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
20179
Molecular Scaffold
daTH@@RfUpjYnjjjbbXbcPG|IVM`
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
C([C@@H]12)[C@@]3[C@@H]2[C@@H]1OC[CH]3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9O/c1-2-8-7-5-3-4(1)6(5)7/h1,4-7H,2-3H2/t4-,5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OSKDOJSXPLLWEI-VWDOSNQTSA-N