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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
103701
Molecular Scaffold
eO@Hyj@
Molecular Formula
C8H13N
Elemental Composition %
C: 36.3636363636364%
H: 59.0909090909091%
O: 0%
N: 4.54545454545455%
Weight
123.198
Programa de Cálculo
G16
SMILES
CC[C@@](C)(C1)[C@@]1(C)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-4-7(2)5-8(7,3)6-9/h4-5H2,1-3H3/t7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OJNNLRBZNJXMKA-JGVFFNPUSA-N