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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
23561
Molecular Scaffold
daW@@@KdfZhfkfjjkDfJh@
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([C@H]1N[C@@H]11)/[C@@]11NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3O/c9-8-4-2-3(7-2)5(4)1-6-5/h2-3,6-7,9H,1H2/t2-,3-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VISSHWKXNDBUCR-KUCRYNDESA-N