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January 28, 2026
C4H3N3O2
Datos Químicos de C4H3N3O2
ID
130836
Molecular Scaffold
gK@ALeKcMH@
Molecular Formula
C4H3N3O2
Elemental Composition %
C: 33.3333333333333%
H: 25%
O: 16.6666666666667%
N: 25%
Weight
125.087
Programa de Cálculo
G16
SMILES
O=CC(n1nccn1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H3N3O2/c8-3-4(9)7-5-1-2-6-7/h1-3H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WARPIMZHLKXYOZ-UHFFFAOYSA-N