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January 28, 2026
C9H16
Datos Químicos de C9H16
ID
119883
Molecular Scaffold
gFp@DiTujh@
Molecular Formula
C9H16
Elemental Composition %
C: 36%
H: 64%
O: 0%
N: 0%
Weight
124.226
Programa de Cálculo
G16
SMILES
CCCC1=CCCCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-2-6-9-7-4-3-5-8-9/h7H,2-6,8H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WCPWJMLXSZIWOP-UHFFFAOYSA-N