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January 28, 2026
C5H9N3O
Datos Químicos de C5H9N3O
ID
23404
Molecular Scaffold
dag@@@IdfYbzfZjjQEb@
Molecular Formula
C5H9N3O
Elemental Composition %
C: 27.7777777777778%
H: 50%
O: 5.55555555555556%
N: 16.6666666666667%
Weight
127.146
Programa de Cálculo
G16
SMILES
ON=C1[C@@H]2NC[C@H]1NC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9N3O/c9-8-5-3-1-6-4(5)2-7-3/h3-4,6-7,9H,1-2H2/t3-,4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NCBVIQZHFDIJJL-QWWZWVQMSA-N