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January 28, 2026
C9H8
Datos Químicos de C9H8
ID
133822
Molecular Scaffold
daT@@DiY|Hf[fjjkDfIdC~LSJsduGP
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@@]3C=C[C@H]1[C@H]2[C][CH]3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H9/c1-9-6-2-4-7(9)8(9)5-3-6/h2-4,6-8H,1H3/t6-,7-,8-,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UMBBPMLFZDOJFB-BGZDPUMWSA-N