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January 28, 2026
C4H5N5
Datos Químicos de C4H5N5
ID
125661
Molecular Scaffold
daf`@@`jYJUWB[ijfhr@aLqd@
Molecular Formula
C4H5N5
Elemental Composition %
C: 28.5714285714286%
H: 35.7142857142857%
O: 0%
N: 35.7142857142857%
Weight
123.119
Programa de Cálculo
G16
SMILES
CC1=NN[C@@]2N=C[N]N12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N5/c1-3-7-8-4-5-2-6-9(3)4/h2,4,8H,1H3,(H,5,6)/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LQFVFMBYVXKTLB-SCSAIBSYSA-N