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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
37567
Molecular Scaffold
diN@@@RigTKBqnFjjjj`TQEdJ@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1[C@@H]2N3[C@H](CCC4)[C@@]24[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-2-5-8(3-1)6-4-7(8)9(5)6/h5-7,9H,1-4H2/t5-,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DUZATHUTYBNHNR-FSDSQADBSA-N