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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
36504
Molecular Scaffold
gFp@DiTujh@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
N#CC[C@@H]1CC=CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-2,8H,3-6H2/t8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DTAVQLQPRZSLID-MRVPVSSYSA-N