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January 28, 2026
C5H9N3O
Datos Químicos de C5H9N3O
ID
104268
Molecular Scaffold
gBX@@eJuT@@
Molecular Formula
C5H9N3O
Elemental Composition %
C: 27.7777777777778%
H: 50%
O: 5.55555555555556%
N: 16.6666666666667%
Weight
127.146
Programa de Cálculo
G16
SMILES
N[C@]1(CO)[C@H](C#N)NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9N3O/c6-1-4-5(7,3-9)2-8-4/h4,8-9H,2-3,7H2/t4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AFIQKNCYCXAJKQ-CRCLSJGQSA-N