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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
109019
Molecular Scaffold
gGx@@eJqFuSTd@
Molecular Formula
C8H13N
Elemental Composition %
C: 36.3636363636364%
H: 59.0909090909091%
O: 0%
N: 4.54545454545455%
Weight
123.198
Programa de Cálculo
G16
SMILES
CCC1=C[C@H]2N[C@@]2(C)C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-3-6-4-7-8(2,5-6)9-7/h4,7,9H,3,5H2,1-2H3/t7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PBEYAGRXMLXZJV-YUMQZZPRSA-N