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January 28, 2026
C4H5N5
Datos Químicos de C4H5N5
ID
130041
Molecular Scaffold
dad`@@pnRempfyjjfD`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=NC[C@]2N=C[N]N12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N5/c5-4-6-1-3-7-2-8-9(3)4/h2-3H,1H2,(H2,5,6)(H,7,8)/t3-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CGVNPHFZGVCIBR-VKHMYHEASA-N