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January 28, 2026
C5H5N3O
Datos Químicos de C5H5N3O
ID
49902
Molecular Scaffold
gKT@@dfVj@@
Molecular Formula
C5H5N3O
Elemental Composition %
C: 35.7142857142857%
H: 35.7142857142857%
O: 7.14285714285714%
N: 21.4285714285714%
Weight
123.115
Programa de Cálculo
G16
SMILES
N=C([C@@H](C1)C#N)N1C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5N3O/c6-1-4-2-8(3-9)5(4)7/h3-4,7H,2H2/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MEZLIQADEXNJHH-BYPYZUCNSA-N