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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
78294
Molecular Scaffold
dfF@@@ReXSBJjjjRDd@
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@]1(C2)[C@]2(C)[C@H]2N(C)[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-7-4-8(7,2)6-5(7)9(6)3/h5-6H,4H2,1-3H3/t5-,6+,7+,8-,9?
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MJGPDWATQLWNBD-ASJMJZICSA-N