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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
26465
Molecular Scaffold
dnF@@@RigJIjfZ@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
CC1(C)c2cccn2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-8(2)6-9-5-3-4-7(8)9/h3-5H,6H2,1-2H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UQEWXCSJQIFIGR-UHFFFAOYSA-N