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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
131485
Molecular Scaffold
dag@@@pldRafDwMUUPdABIfH
Molecular Formula
C5H7N3O
Elemental Composition %
C: 31.25%
H: 43.75%
O: 6.25%
N: 18.75%
Weight
125.131
Programa de Cálculo
G16
SMILES
O[C@@H](C1)[C@@H]1[C@]1N=C[N]N1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9N3O/c9-4-1-3(4)5-6-2-7-8-5/h2-5,8-9H,1H2,(H,6,7)/t3-,4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LJYVSCHTFPLDHN-YUPRTTJUSA-N