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January 28, 2026
C4H5N3O2
Datos Químicos de C4H5N3O2
ID
125447
Molecular Scaffold
gOt`CPdfUkZjPG|KXT@
Molecular Formula
C4H5N3O2
Elemental Composition %
C: 28.5714285714286%
H: 35.7142857142857%
O: 14.2857142857143%
N: 21.4285714285714%
Weight
127.103
Programa de Cálculo
G16
SMILES
C[C@@]1N=C(N)[N]OC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N3O2/c1-2-3(8)9-7-4(5)6-2/h2H,1H3,(H3,5,6,7)/t2-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AWEKWDIZLIMLKT-REOHCLBHSA-N