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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
131723
Molecular Scaffold
dnG@@@bdierbZZi`@
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
OCc1nn(CC2)c2n1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3O/c9-3-4-6-5-1-2-8(5)7-4/h9H,1-3H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FKDKAGBLDMLLLF-UHFFFAOYSA-N