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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
44538
Molecular Scaffold
diuD@BDLrQQPkJ[nFijjbQTfWP@
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]([C@H]2N[C@@H]22)[C@@H]2O1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c6-5-8-3-1-2(7-1)4(3)9-5/h1-4,6-7H/t1-,2-,3+,4+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GWIZTSHENJWMMQ-MMPJQOAZSA-N