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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
72196
Molecular Scaffold
dav@@@RimSDJn[jjjjXEDRXbgH@
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)N2[C@H](C2)[C@@H]3[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-8-3-4-2-5-6(4)7(8)9(5)8/h4-7,9H,2-3H2,1H3/t4-,5-,6+,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MGUQSZLPQKTPPA-CBQIKETKSA-N