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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
29613
Molecular Scaffold
gKQ@@eKcRp@
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
Nc1cocc1NC=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3O/c6-3-8-5-2-9-1-4(5)7/h1-3H,7H2,(H2,6,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IPHLGDCYDVLEFH-UHFFFAOYSA-N