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January 28, 2026
C9H12
Datos Químicos de C9H12
ID
40039
Molecular Scaffold
dit@@Di[kJinEjjjdRT`@
Molecular Formula
C9H12
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
C(C1)C11[C@@H]2C=CC[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H12/c1-2-7-6-9(4-5-9)8(7)3-1/h1,3,7-8H,2,4-6H2/t7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VQEUIYPKPWOOSN-HTQZYQBOSA-N