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January 28, 2026
C5H4N2O2
Datos Químicos de C5H4N2O2
ID
124055
Molecular Scaffold
diUD@LDNReURkaiffhI@bBp
Molecular Formula
C5H4N2O2
Elemental Composition %
C: 38.4615384615385%
H: 30.7692307692308%
O: 15.3846153846154%
N: 15.3846153846154%
Weight
124.099
Programa de Cálculo
G16
SMILES
C1OC=N=C2ON=C[C@]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5N2O2/c1-4-2-8-3-6-5(4)9-7-1/h1,3-4H,2H2/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IIQZJRYISRGTJL-BYPYZUCNSA-N