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January 28, 2026
C5H5N3O
Datos Químicos de C5H5N3O
ID
131154
Molecular Scaffold
daW@@@aDi[Jf[fjijJ`@
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
O[C@@]12c3cnnn3[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5N3O/c9-5-1-3(5)8-4(5)2-6-7-8/h2-3,9H,1H2/t3-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NFZVNQNBAKRHKQ-NQXXGFSBSA-N