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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
45113
Molecular Scaffold
daeH@DhDfUjYnZjjPhtADY`
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
[NH][C@]1N[C@@H](C2)[C@@H]2NC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N3O/c6-4-5(9)8-3-1-2(3)7-4/h2-4,6-7H,1H2,(H,8,9)/t2-,3+,4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IQGOYRAJJJRQFT-NUNKFHFFSA-N