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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
44556
Molecular Scaffold
diuD@DpARYURinxVjjjHeTY]@@
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
O=C1N[C@@H]([C@H]2O[C@@H]22)[C@@H]2N1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c8-5-6-1-2(7-5)4-3(1)9-4/h1-4H,(H2,6,7,8)/t1-,2+,3-,4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FELMIUBLCULTCO-YCAKELIYSA-N