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January 28, 2026
C5H9N3
Datos Químicos de C5H9N3
ID
4818
Molecular Scaffold
gKT@AdiVf@@
Molecular Formula
C5H9N3
Elemental Composition %
C: 29.4117647058824%
H: 52.9411764705882%
O: 0%
N: 17.6470588235294%
Weight
111.147
Programa de Cálculo
G16
SMILES
CNc1cn(C)cn1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9N3/c1-6-5-3-8(2)4-7-5/h3-4,6H,1-2H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KMTBOCZUESHWNF-UHFFFAOYSA-N