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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
23439
Molecular Scaffold
dag@@@sdiU|JfZjZ`d@
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/N=C(C1)/[C@H]2N1C=NC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3O/c9-7-4-2-8-3-6-1-5(4)8/h3,5,9H,1-2H2/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MHKIDSYSSDWPJE-YFKPBYRVSA-N