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January 28, 2026
C4H5N3O
Datos Químicos de C4H5N3O
ID
13748
Molecular Scaffold
eO`BNZ`@
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
NC(N(C1)[C@@H]1C#N)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N3O/c5-1-3-2-7(3)4(6)8/h3H,2H2,(H2,6,8)/t3-,7?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RMSRKYVNQYEPHO-NSJQTVLISA-N