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January 28, 2026
C9H8
Datos Químicos de C9H8
ID
133836
Molecular Scaffold
dal@@DjfXqJrbXn[jjjjk`dQEbiLn`@
Molecular Formula
C9H8
Elemental Composition %
C: 52.9411764705882%
H: 47.0588235294118%
O: 0%
N: 0%
Weight
116.163
Programa de Cálculo
G16
SMILES
C[C@@]12[C@]34[C@]56[C@@H]4[C@H]6[C@@H]3[C@@H]2[C@H]15
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H8/c1-7-3-2-4-6-8(4,5(3)7)9(2,6)7/h2-6H,1H3/t2-,3+,4+,5-,6-,7+,8-,9-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WMMNNEBWRYFCNF-OKYDTINISA-N