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January 28, 2026
C4H5N3O
Datos Químicos de C4H5N3O
ID
4151
Molecular Scaffold
gKT@@TfVj@@
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
N#C[C@@H]1NC/C1=NO
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N3O/c5-1-3-4(7-8)2-6-3/h3,6,8H,2H2/t3-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GYZDUQYRFPTSMM-VKHMYHEASA-N