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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
41657
Molecular Scaffold
diN@@@RiUXPfinFjjji`TQDRjM@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C(C1)[C@H]2[C@H](C3)[C@@H]1[C@@H]1N3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-2-5-6-3-9-7(4(1)6)8(5)9/h4-9H,1-3H2/t4-,5+,6+,7+,8-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LFRNEJMJZSRJMT-NBLQVYEPSA-N