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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
71826
Molecular Scaffold
dnf@@@RieLrbZjjg@dID@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@@]12N3[C@@]1(C)C=C[C@@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-7-4-3-6-5-8(7,2)9(6)7/h3-4,6,9H,5H2,1-2H3/t6-,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KYGKLNSSAHHKDE-BIIVOSGPSA-N