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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
40468
Molecular Scaffold
diN@@@rRJGQBRlKajjjjHEBRE@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C(C1)C1[C@]1(C2)[C@H]3N2[C@@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-2-5(1)8-4-9-6(8)3-7(8)9/h5-7,9H,1-4H2/t6-,7+,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YSPHOVNQXYRKQA-JIGDXULJSA-N