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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
78711
Molecular Scaffold
dnf@@@RfUBJjZjfhhbPeT@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@]12C=C[C@@H]3N(C)[C@H]1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-8-4-3-5-6(8)7(8)9(5)2/h3-7H,1-2H3/t5-,6+,7+,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BBFGSTOXQDXWTN-LXGUWJNJSA-N