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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
39053
Molecular Scaffold
div@@@ReVXQnXZijjJHbIM@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1[C@@H]2[C@@H]3N[C@@H]3C=CC[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-5-4-6(5)8-7(3-1)9-8/h1,3,5-9H,2,4H2/t5-,6+,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UZNMFZRLZBFVSL-VGRMVHKJSA-N