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January 28, 2026
C3H5N3O2
Datos Químicos de C3H5N3O2
ID
4450
Molecular Scaffold
gFu@LPeLfts@@
Molecular Formula
C3H5N3O2
Elemental Composition %
C: 23.0769230769231%
H: 38.4615384615385%
O: 15.3846153846154%
N: 23.0769230769231%
Weight
115.092
Programa de Cálculo
G16
SMILES
NC(N1)=C(O)OC1=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H5N3O2/c4-1-2(7)8-3(5)6-1/h7H,4H2,(H2,5,6)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VOOAVWYMDVOVRQ-UHFFFAOYSA-N