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January 28, 2026
C5H3N3O
Datos Químicos de C5H3N3O
ID
130486
Molecular Scaffold
diWH@HhPRe[R[ajfiPABPbX
Molecular Formula
C5H3N3O
Elemental Composition %
C: 41.6666666666667%
H: 25%
O: 8.33333333333333%
N: 25%
Weight
121.099
Programa de Cálculo
G16
SMILES
[CH]1O[N]C2=NC=NC2=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H4N3O/c1-2-9-8-5-4(1)6-3-7-5/h1-3H,(H,6,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YJYRWVAMSIKPLD-UHFFFAOYSA-N