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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
45337
Molecular Scaffold
diUD@LDNRf]RinijfdIU@@
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
N=C1O[C@@H](CO2)[C@H]1C2=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c6-4-3-2(1-8-4)9-5(3)7/h2-3,6-7H,1H2/t2-,3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KAZJQTJPHBUIGS-PWNYCUMCSA-N