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January 28, 2026
C9H8
Datos Químicos de C9H8
ID
37991
Molecular Scaffold
dit@@DjyjinEjjjRQEJSHG|IfM`
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([CH]1)[C@@H]2[C@@H]3C=C[C@@]1[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H9/c1-5-4-6-2-3-7-8(5)9(6)7/h2-4,6-9H,1H2/t6-,7+,8+,9-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WHRJEPMMWFETOL-KDXUFGMBSA-N