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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
41644
Molecular Scaffold
diN@@@rRJEILRlKajjjjXEBRXbUP@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1C[C@@H]([C@H]23)[C@H]4N2[C@@H]3[C@H]4C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-2-4-6-5(3-1)8-7(4)9(6)8/h4-9H,1-3H2/t4-,5+,6+,7-,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YCIQOPPOWPEAPT-JZALKQRISA-N