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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
79091
Molecular Scaffold
dnf@@@RieJrbZjjg@TQH@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@H]1N2[C@@H]3C=C[C@H]2[C@@]13C
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-5-8(2)6-3-4-7(8)9(5)6/h3-7,9H,1-2H3/t5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JUDRZLPNYOPIES-RRKCRQDMSA-N