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January 28, 2026
C5H9N3
Datos Químicos de C5H9N3
ID
9476
Molecular Scaffold
gBX@@eJuT@@
Molecular Formula
C5H9N3
Elemental Composition %
C: 29.4117647058824%
H: 52.9411764705882%
O: 0%
N: 17.6470588235294%
Weight
111.147
Programa de Cálculo
G16
SMILES
C[C@@]1(C#N)NC[C@H]1N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9N3/c1-5(3-6)4(7)2-8-5/h4,8H,2,7H2,1H3/t4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HBBHRJUBGAJJMJ-WHFBIAKZSA-N