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January 28, 2026
C4H5N3O
Datos Químicos de C4H5N3O
ID
21572
Molecular Scaffold
gKT@ADiYi@@
Molecular Formula
C4H5N3O
Elemental Composition %
C: 30.7692307692308%
H: 38.4615384615385%
O: 7.69230769230769%
N: 23.0769230769231%
Weight
111.104
Programa de Cálculo
G16
SMILES
Nc1cc(C=O)n[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N3O/c5-4-1-3(2-8)6-7-4/h1-2H,(H3,5,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PCYBYWHIOTVZMR-UHFFFAOYSA-N