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January 28, 2026
C4H5N5
Datos Químicos de C4H5N5
ID
129919
Molecular Scaffold
dad`@@pjRempfyjjfD`OxQLq@
Molecular Formula
C4H5N5
Elemental Composition %
C: 28.5714285714286%
H: 35.7142857142857%
O: 0%
N: 35.7142857142857%
Weight
123.119
Programa de Cálculo
G16
SMILES
NC1=CN[C@]2N=C[N]N12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N5/c5-3-1-6-4-7-2-8-9(3)4/h1-2,4,6H,5H2,(H,7,8)/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JSNPJENPBKJZRV-BYPYZUCNSA-N