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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
66429
Molecular Scaffold
dff@@@RiXSBrbjjjk@RHd@
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]23)[C@@]2(C)N2[C@@]3(C)[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-6-4-7(2)5(6)9(7)8(4,6)3/h4-5,9H,1-3H3/t4-,5+,6+,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GDFPKRINSQBAIY-HNEXDWKRSA-N