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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
73317
Molecular Scaffold
dav@@@rRJEHRUaMuUUUDBaIB`@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@@]12[C@@H]3N(C4)[C@H]1[C@]34CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-7-2-3-8-4-9(5(7)8)6(7)8/h5-6,9H,2-4H2,1H3/t5-,6+,7-,8-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NZYXGVZEXFMGKW-HZFNTPMKSA-N