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January 28, 2026
C9H8
Datos Químicos de C9H8
ID
37080
Molecular Scaffold
diL@@LdbbQJbzfxZjjjfAPbeIetAAAbYvC`
Molecular Formula
C9H8
Elemental Composition %
C: 52.9411764705882%
H: 47.0588235294118%
O: 0%
N: 0%
Weight
116.163
Programa de Cálculo
G16
SMILES
C1[C@]([CH]2)[C@@H]3[C@@H]4[C@@]1[CH][C@H]2[C@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H10/c1-4-2-6-3-5(1)8-7(4)9(6)8/h1-2,4-9H,3H2/t4-,5-,6+,7-,8+,9-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UZXMSZTXGCKHNY-QXROFAQESA-N