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January 28, 2026
C4H3N3O
Datos Químicos de C4H3N3O
ID
4698
Molecular Scaffold
gKY@LDiZV@@
Molecular Formula
C4H3N3O
Elemental Composition %
C: 36.3636363636364%
H: 27.2727272727273%
O: 9.09090909090909%
N: 27.2727272727273%
Weight
109.088
Programa de Cálculo
G16
SMILES
Nc1ncc(C#N)o1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H3N3O/c5-1-3-2-7-4(6)8-3/h2H,(H2,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UZXADFZKJKYCGF-UHFFFAOYSA-N