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January 28, 2026
C9H8
Datos Químicos de C9H8
ID
37003
Molecular Scaffold
diL@@DiZwJqfGaZjZjKIRZB`@
Molecular Formula
C9H8
Elemental Composition %
C: 52.9411764705882%
H: 47.0588235294118%
O: 0%
N: 0%
Weight
116.163
Programa de Cálculo
G16
SMILES
C1=CC23C=C[C@H]4[C@@H]2[C@@H]1[C@@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H8/c1-3-9-4-2-6-7(9)5(1)8(6)9/h1-8H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FRFKRFDODYPZJP-UHFFFAOYSA-N