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January 28, 2026
C4H5N3O2
Datos Químicos de C4H5N3O2
ID
45929
Molecular Scaffold
daED@JXDRYVkfjZ@G|Qv@
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
[NH][C@@](C(O1)=N)NCC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N3O2/c5-3-4(6)9-2(8)1-7-3/h3,5-7H,1H2/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JJXDYIYNIFLJNZ-GSVOUGTGSA-N