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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
70090
Molecular Scaffold
gGx@@eJqFuSTb@
Molecular Formula
C8H13N
Elemental Composition %
C: 36.3636363636364%
H: 59.0909090909091%
O: 0%
N: 4.54545454545455%
Weight
123.198
Programa de Cálculo
G16
SMILES
C[C@@]12N[C@H]2C=CC1(C)C
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-7(2)5-4-6-8(7,3)9-6/h4-6,9H,1-3H3/t6-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FCMBCVIMKUGBMG-SVRRBLITSA-N