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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
40455
Molecular Scaffold
diN@@@rRJPqLRl[ajjjjHEDRX`@
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)N3[C@@H]2[C@H]3C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-2-5(1)8-3-6-7(4-8)9(6)8/h5-7,9H,1-4H2/t6-,7+,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AKPNWGVUFUIIMG-JIGDXULJSA-N