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January 28, 2026
C3H5N5O
Datos Químicos de C3H5N5O
ID
128435
Molecular Scaffold
gKR@AEdiVf@@
Molecular Formula
C3H5N5O
Elemental Composition %
C: 21.4285714285714%
H: 35.7142857142857%
O: 7.14285714285714%
N: 35.7142857142857%
Weight
127.107
Programa de Cálculo
G16
SMILES
COC(n1nnnc1)=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H5N5O/c1-9-3(4)8-2-5-6-7-8/h2,4H,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KXMNUTXBATVVBR-UHFFFAOYSA-N