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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
77008
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
C[C@@H]1C(C)(C)[C@@H]1CC#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-6-7(4-5-9)8(6,2)3/h6-7H,4H2,1-3H3/t6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NQDZGYCNEQMHEG-RNFRBKRXSA-N