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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
74384
Molecular Scaffold
dnf@@@RieLrbZjjd`dIEd@
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]2C3)N2[C@@H]3C(C)=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-5-4-8(2)7-3-6(5)9(7)8/h4,6-7,9H,3H2,1-2H3/t6-,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HGUKSJYSGCQCDU-RNJXMRFFSA-N