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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
80332
Molecular Scaffold
gJp@DjYdZjiH@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@@H]([C@H]1C2)[C@]1(C)[C@@H]2C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-5-7-3-6(4-9)8(5,7)2/h5-7H,3H2,1-2H3/t5-,6+,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QZJWCFRIPZVFNU-ULAWRXDQSA-N