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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
28902
Molecular Scaffold
gFx@@eJf`@@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
Cc1cncc(C)c1C
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-6-4-9-5-7(2)8(6)3/h4-5H,1-3H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VCMUWBCBVPWJPS-UHFFFAOYSA-N