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January 28, 2026
C5H5N3O
Datos Químicos de C5H5N3O
ID
131373
Molecular Scaffold
dag@@@adiUInfjV@@
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
Oc1n[nH]c2c1[nH]cc2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5N3O/c9-5-4-3(7-8-5)1-2-6-4/h1-2,6H,(H2,7,8,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
COQQNAWWTKNGQQ-UHFFFAOYSA-N