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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
67738
Molecular Scaffold
dnf@@@Ri^DrjZjfk@dIH@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@]12N(C3)[C@@H]2[C@@]3(C)C=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-7-3-4-8(2)6(7)9(8)5-7/h3-4,6,9H,5H2,1-2H3/t6-,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XPCOGEHANUEUDX-FXQIFTODSA-N