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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
115529
Molecular Scaffold
gBP@DiVj`@
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@@H](CC1)[C@@]1(C)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-3-7-4-5-8(7,2)6-9/h7H,3-5H2,1-2H3/t7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KGVPCEMGVQSWON-JGVFFNPUSA-N