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January 28, 2026
C8H13N
Datos Químicos de C8H13N
ID
110564
Molecular Scaffold
dfF@@@RftqBJjjjrHbI@@
Molecular Formula
C8H13N
Elemental Composition %
C: 36.3636363636364%
H: 59.0909090909091%
O: 0%
N: 4.54545454545455%
Weight
123.198
Programa de Cálculo
G16
SMILES
CCN1[C@@H]2[C@]3(C)[C@H]1[C@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-3-9-6-5-4-8(6,2)7(5)9/h5-7H,3-4H2,1-2H3/t5-,6-,7+,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PXIMEKJWVUJYNC-ODANAHCNSA-N