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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
68355
Molecular Scaffold
dad@@DiYZynZjj@@
Molecular Formula
C9H14
Elemental Composition %
C: 39.1304347826087%
H: 60.8695652173913%
O: 0%
N: 0%
Weight
122.21
Programa de Cálculo
G16
SMILES
C[C@]1(C2)CCC=C[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-9-5-3-2-4-8(6-9)7-9/h2,4,8H,3,5-7H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BNOAKQGWGGPBQO-UHFFFAOYSA-N