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January 28, 2026
C5H9N3O
Datos Químicos de C5H9N3O
ID
98569
Molecular Scaffold
gKT@AdiZj@_p`dp
Molecular Formula
C5H9N3O
Elemental Composition %
C: 27.7777777777778%
H: 50%
O: 5.55555555555556%
N: 16.6666666666667%
Weight
127.146
Programa de Cálculo
G16
SMILES
CNC([C@]1[N]CCN1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H11N3O/c1-6-5(9)4-7-2-3-8-4/h4,7-8H,2-3H2,1H3,(H,6,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KLRZFYMKFYMGIT-UHFFFAOYSA-N