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January 28, 2026
C5H9N3O
Datos Químicos de C5H9N3O
ID
93439
Molecular Scaffold
daGH@Dq`RYVkfjZ@@
Molecular Formula
C5H9N3O
Elemental Composition %
C: 27.7777777777778%
H: 50%
O: 5.55555555555556%
N: 16.6666666666667%
Weight
127.146
Programa de Cálculo
G16
SMILES
C[C@@H](CNC(N1)=O)C1=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9N3O/c1-3-2-7-5(9)8-4(3)6/h3H,2H2,1H3,(H3,6,7,8,9)/t3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BOYQFUWAOKMHLW-GSVOUGTGSA-N