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January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
19628
Molecular Scaffold
datH@@RfyaBjn[jjjjjIdIUNP@
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
C1O[C@@]11[C@H]2[C@H]3[C@@H]1[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8O/c1-3-5-4(1)7(2-8-7)6(3)5/h3-6H,1-2H2/t3-,4+,5-,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PFZIKKMUNWXBQX-FHKSGDNWSA-N