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January 28, 2026
C4H3N3O
Datos Químicos de C4H3N3O
ID
21375
Molecular Scaffold
dagH@Hi`ReUpfziZh@_pdIv@
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
[CH]1N=C2[N]OC=C2N1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H4N3O/c1-3-4(7-8-1)6-2-5-3/h1-2,5H,(H,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GJRVFCRGVADQAS-UHFFFAOYSA-N