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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
87229
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]1[C@@](C)(CCC#N)C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-7-6-8(7,2)4-3-5-9/h7H,3-4,6H2,1-2H3/t7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VOOCKJUJUBOIQN-SFYZADRCSA-N