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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
119523
Molecular Scaffold
gGx@@eJqFuSTd@
Molecular Formula
C8H13N
Elemental Composition %
C: 36.3636363636364%
H: 59.0909090909091%
O: 0%
N: 4.54545454545455%
Weight
123.198
Programa de Cálculo
G16
SMILES
CCC[C@]12N[C@@H]1C=CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-2-5-8-6-3-4-7(8)9-8/h3-4,7,9H,2,5-6H2,1H3/t7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CLKDNDKKUHIPBX-YUMQZZPRSA-N