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January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
14357
Molecular Scaffold
daTH@@RfmPdinjijlaIBP@
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
C1[C@@]23O[C@H]1[C@@H]3CC=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O/c1-2-5-6-4-7(5,3-1)8-6/h1,3,5-6H,2,4H2/t5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ILKONDVZNUOWJW-QYNIQEEDSA-N