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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
40340
Molecular Scaffold
diN@@@rRJPqLijyajjjjJDRiM@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C(C1)N1[C@]12[C@@H]3C[C@H]1[C@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-9(1)8-5-3-6(8)7(8)4-5/h5-7H,1-4H2/t5-,6+,7-,8-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XSPYPCNXBKWBSO-HZFNTPMKSA-N