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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
72335
Molecular Scaffold
daV@@@ReUaLInjjZlbHl`@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@@]1([C@@H]2N[C@H]22)[C@H]2C=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-8-4-2-3-5(8)6-7(8)9-6/h2-3,5-7,9H,4H2,1H3/t5-,6+,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YDVLDVUQRUCPNU-KVPKETBZSA-N