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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
54822
Molecular Scaffold
diuD@JxDRYYrjfxVjjjKDTiL`@
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=C1O[C@H]2N3[C@@H]1[C@H]3CN2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N2O2/c8-4-3-2-1-6-5(9-4)7(2)3/h2-3,5-7H,1H2/t2-,3+,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NNHNDUMITLFPST-LWKDLAHASA-N