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January 28, 2026
C5H9N3O
Datos Químicos de C5H9N3O
ID
128762
Molecular Scaffold
gK@ADeKbuH@
Molecular Formula
C5H9N3O
Elemental Composition %
C: 27.7777777777778%
H: 50%
O: 5.55555555555556%
N: 16.6666666666667%
Weight
127.146
Programa de Cálculo
G16
SMILES
Cc1c(COC)[nH]nn1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9N3O/c1-4-5(3-9-2)7-8-6-4/h3H2,1-2H3,(H,6,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ODWBQPWRGBOIKM-UHFFFAOYSA-N