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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
37196
Molecular Scaffold
diN@@@rRJPqLPjyajjjjHIDQE@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1N2[C@](CC3)(CC4)[C@@]34[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-3-8-4-2-7(1,8)6-5-9(6)8/h6,9H,1-5H2/t6-,7?,8?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VTJOAYPNYUPCIW-JECWYVHBSA-N