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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
111017
Molecular Scaffold
gJp@DjTZj`@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
CC[C@@H]([C@H](C1)C2)[C@]12C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-7-6-3-8(7,4-6)5-9/h6-7H,2-4H2,1H3/t6?,7-,8?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UTSGOLJAKVFBBH-WTIBDHCWSA-N