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January 28, 2026
C3H5N3O
Datos Químicos de C3H5N3O
ID
3949
Molecular Scaffold
gK@ADeKbuH@
Molecular Formula
C3H5N3O
Elemental Composition %
C: 25%
H: 41.6666666666667%
O: 8.33333333333333%
N: 25%
Weight
99.0927
Programa de Cálculo
G16
SMILES
OCc1cnn[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H5N3O/c7-2-3-1-4-6-5-3/h1,7H,2H2,(H,4,5,6)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OADYBXHYXPEGHX-UHFFFAOYSA-N