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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
124681
Molecular Scaffold
gK@ALeKcMH@
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
C[C@@H](C=O)n1nccn1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3O/c1-5(4-9)8-6-2-3-7-8/h2-5H,1H3/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SLBQPYHTAUAZSO-YFKPBYRVSA-N