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January 28, 2026
C4H4N2O
Datos Químicos de C4H4N2O
ID
952
Molecular Scaffold
gFt@ATiTt@@@
Molecular Formula
C4H4N2O
Elemental Composition %
C: 36.3636363636364%
H: 36.3636363636364%
O: 9.09090909090909%
N: 18.1818181818182%
Weight
96.0888
Programa de Cálculo
G16
SMILES
Oc1nccnc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H4N2O/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HUTNOYOBQPAKIA-UHFFFAOYSA-N