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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
37596
Molecular Scaffold
diN@@@RiUXPfkfFjjji`dIHTjL`@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1[C@H](C2)[C@@H]3[C@@H]4N2[C@@H]4[C@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-4-2-6-5(1)3-9-7(4)8(6)9/h4-9H,1-3H2/t4-,5+,6-,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FWJKCPWYVVNBME-GWVFRZDISA-N