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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
41278
Molecular Scaffold
diN@@@Rig|HfinFjjjh`THdt@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C(C1)[C@@]2(C3)[C@@]1(C1)[C@H]3N1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-2-8-5-9-4-7(1,8)3-6(8)9/h6,9H,1-5H2/t6-,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZVVOQJZBQQNRKJ-FXQIFTODSA-N