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January 28, 2026
C4H6N2O3
Datos Químicos de C4H6N2O3
ID
76293
Molecular Scaffold
gOx`FDdrikUL@@
Molecular Formula
C4H6N2O3
Elemental Composition %
C: 26.6666666666667%
H: 40%
O: 20%
N: 13.3333333333333%
Weight
130.103
Programa de Cálculo
G16
SMILES
N[C@@H]([C@H](C(O1)=O)O)C1=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H6N2O3/c5-1-2(7)4(8)9-3(1)6/h1-2,6-7H,5H2/t1-,2-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JLLIZCPDHSZCDJ-JCYAYHJZSA-N