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January 28, 2026
C4H4N4O
Datos Químicos de C4H4N4O
ID
124021
Molecular Scaffold
diTh@HqnAJVupnFffjaDC~DSAp
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
C1N[CH]N=C2N=NO[C@]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N4O/c1-3-4(6-2-5-1)7-8-9-3/h2-3,5H,1H2/t3-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XMTHJHDYDLKPFP-VKHMYHEASA-N