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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
40716
Molecular Scaffold
div@@@rRJGQLinFjjj`@
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(C1)C1(C1)CC1N1CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-2-8(1)5-7(6-8)9-3-4-9/h7H,1-6H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HTXDIGZVMFZZBV-UHFFFAOYSA-N