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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
39948
Molecular Scaffold
diV@@@RfuXSajej`@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1NC11C=CCCC=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-4-6-8(5-3-1)7-9-8/h3-6,9H,1-2,7H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JFECXKHIJTXZKU-UHFFFAOYSA-N