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January 28, 2026
C4H6N4O
Datos Químicos de C4H6N4O
ID
129161
Molecular Scaffold
diTh@HJnCIDhcLkaiZjhY@@
Molecular Formula
C4H6N4O
Elemental Composition %
C: 26.6666666666667%
H: 40%
O: 6.66666666666667%
N: 26.6666666666667%
Weight
126.119
Programa de Cálculo
G16
SMILES
N=C1ON=C([C@@H]2NC2)N1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N4O/c5-4-7-3(8-9-4)2-1-6-2/h2,6H,1H2,(H2,5,7,8)/t2-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BVYTWHIGLSKEJS-UWTATZPHSA-N