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January 28, 2026
C4H5N3O2
Datos Químicos de C4H5N3O2
ID
31377
Molecular Scaffold
gFu@LPeJftm@Oxep
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
COC1=N[C@]([NH])N=CO1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N3O2/c1-8-4-7-3(5)6-2-9-4/h2-3,5H,1H3/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VTBPZPUPUJMDJF-GSVOUGTGSA-N