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January 28, 2026
C4H3N3O2
Datos Químicos de C4H3N3O2
ID
129125
Molecular Scaffold
daED@BhDRYU[fiZ@G|Qv@
Molecular Formula
C4H3N3O2
Elemental Composition %
C: 33.3333333333333%
H: 25%
O: 16.6666666666667%
N: 25%
Weight
125.087
Programa de Cálculo
G16
SMILES
[NH]C1=N[CH]C=NOC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H3N3O2/c5-3-4(8)9-7-2-1-6-3/h1-2,5H
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XPCUNUWDQPPXRT-UHFFFAOYSA-N