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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
129872
Molecular Scaffold
gKT@ADiYi@@
Molecular Formula
C5H7N3O
Elemental Composition %
C: 31.25%
H: 43.75%
O: 6.25%
N: 18.75%
Weight
125.131
Programa de Cálculo
G16
SMILES
Nc1ccnn1CC=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3O/c6-5-1-2-7-8(5)3-4-9/h1-2,4H,3,6H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YLTIFPJZBHBKDJ-UHFFFAOYSA-N