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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
92678
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@@H]1[C@H](C)C(C#N)=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-6-3-4-8(5-9)7(6)2/h4,6-7H,3H2,1-2H3/t6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UBRFLMBXDOFISG-RQJHMYQMSA-N