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January 28, 2026
C3H4N4O
Datos Químicos de C3H4N4O
ID
21410
Molecular Scaffold
gFr@ACTiWFZX@
Molecular Formula
C3H4N4O
Elemental Composition %
C: 25%
H: 33.3333333333333%
O: 8.33333333333333%
N: 33.3333333333333%
Weight
112.092
Programa de Cálculo
G16
SMILES
N=C1N(C=O)N=CN1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H4N4O/c4-3-5-1-6-7(3)2-8/h1-2H,(H2,4,5,6)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PFQPLAGUZSOSMI-UHFFFAOYSA-N