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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
29505
Molecular Scaffold
daf@@@RfUrfzfZh@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
Cc1c[nH]c2c1CCC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-6-5-9-8-4-2-3-7(6)8/h5,9H,2-4H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FLSUUBAQYWDGGG-UHFFFAOYSA-N