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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
79133
Molecular Scaffold
dnf@@@Ri^DpjZjjh`TQDRABEcX
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@H]1N2[C@@H]3[C@@]1[C@@](C)C[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H14N/c1-4-3-6-8-7(4)5(2)9(6)8/h4-9H,3H2,1-2H3/t4-,5+,6+,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QMRLJFOKBRGKRV-WCMLQCRESA-N