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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
40180
Molecular Scaffold
div@@@Ri]hrfxZjjjbH@
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)C11CN(C2)[C@@H]2CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-2-8(3-4-8)6-9-5-7(1)9/h7H,1-6H2/t7-,9?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VDGRFPYOVJMHRC-JAVCKPHESA-N