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January 28, 2026
C4H4N4O
Datos Químicos de C4H4N4O
ID
129212
Molecular Scaffold
didh@DiaAIegxVejP@
Molecular Formula
C4H4N4O
Elemental Composition %
C: 30.7692307692308%
H: 30.7692307692308%
O: 7.69230769230769%
N: 30.7692307692308%
Weight
124.103
Programa de Cálculo
G16
SMILES
N=C1NN=CC=NC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H4N4O/c5-3-4(9)6-1-2-7-8-3/h1-2H,(H2,5,6,8,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PDQQSWRXHQXCJE-UHFFFAOYSA-N