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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
74472
Molecular Scaffold
daV@@@ReVaBinjfjdaI@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
CC1=CC2(CC2)[C@H]2N[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-5-4-8(2-3-8)7-6(5)9-7/h4,6-7,9H,2-3H2,1H3/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LJUCYMDZHAXFFW-RNFRBKRXSA-N