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January 28, 2026
C9H8
Datos Químicos de C9H8
ID
36994
Molecular Scaffold
dil@@DjYUBkjEnXZjjjhPdIHRjLnPpG|HFY`
Molecular Formula
C9H8
Elemental Composition %
C: 52.9411764705882%
H: 47.0588235294118%
O: 0%
N: 0%
Weight
116.163
Programa de Cálculo
G16
SMILES
[CH]1[C@@]2[C@@H]3[C@@H]4[C@H]2[C@H]2[C@@H]4[C@@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H9/c1-2-4-6-3(1)7-5(2)8(4)9(6)7/h1-9H/t2-,3+,4-,5-,6+,7-,8-,9-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XJMROGYTHYXCKY-JLOFKGRESA-N