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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
37721
Molecular Scaffold
diL@@DjYUJIfGajjjjXEBQEFPp@
Molecular Formula
C9H12
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
C1[C@@H]2[C@@H]3[C@H]1[C@@H]1[C@H]2[C@@H]1CC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-5-8-6-3-7(4(1)6)9(5)8/h4-9H,1-3H2/t4-,5+,6-,7-,8-,9-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OZLYREUCXXDFKX-GWKQWKOUSA-N