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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
127721
Molecular Scaffold
gK@ADeKbuH@
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
Cc1c(C=O)n(C)nn1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3O/c1-4-5(3-9)8(2)7-6-4/h3H,1-2H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MWPMSUQTEIZTST-UHFFFAOYSA-N