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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
71585
Molecular Scaffold
daV@@@RigRlinjjZlAQD`@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@]1(C2)[C@H]3N2[C@@H]1CC=C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-8-5-9-6(8)3-2-4-7(8)9/h2-3,6-7,9H,4-5H2,1H3/t6-,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PWYFALXUBOAODW-FXQIFTODSA-N