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January 28, 2026
C3H5N5
Datos Químicos de C3H5N5
ID
21644
Molecular Scaffold
gOr@ACTiVKffP@
Molecular Formula
C3H5N5
Elemental Composition %
C: 23.0769230769231%
H: 38.4615384615385%
O: 0%
N: 38.4615384615385%
Weight
111.108
Programa de Cálculo
G16
SMILES
NC(N=C1)=NNC1=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H5N5/c4-2-1-6-3(5)8-7-2/h1H,(H2,4,7)(H2,5,6,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LVUAAGDJLZTXFS-UHFFFAOYSA-N