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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
79771
Molecular Scaffold
dav@@@RigRlKFkjjjjXEBQYBUP@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@H]1[C@@H]([C@H]2C3)N4[C@@H]2[C@@H]3[C@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-3-6-4-2-5-7(3)9(6)8(4)5/h3-9H,2H2,1H3/t3-,4-,5-,6-,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PURMECPDCXWUGU-ACQOQSQZSA-N