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January 28, 2026
C4H3N3O
Datos Químicos de C4H3N3O
ID
5366
Molecular Scaffold
gF|@AbeJfkS@OxaP
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
O=CC1=N=CN=C[N]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H4N3O/c8-1-4-6-2-5-3-7-4/h1-3H,(H,5,6)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QTPLWRJHOMMPMM-UHFFFAOYSA-N