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January 28, 2026
C3H4N4O
Datos Químicos de C3H4N4O
ID
4240
Molecular Scaffold
gO}@LZDigkif`G|Qx
Molecular Formula
C3H4N4O
Elemental Composition %
C: 25%
H: 33.3333333333333%
O: 8.33333333333333%
N: 33.3333333333333%
Weight
112.092
Programa de Cálculo
G16
SMILES
[NH][C@](N1)N=COC1=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H5N4O/c4-2-6-1-8-3(5)7-2/h1-2,4H,(H2,5,7)/t2-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CNKFKUUOZBIQIZ-REOHCLBHSA-N