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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
27293
Molecular Scaffold
daeH@LxDieinjjZbDC~DcFp
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
OC1=N[CH]N2[C@]1OCC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N2O2/c8-4-5-7(3-6-4)1-2-9-5/h3,5H,1-2H2,(H,6,8)/t5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XHHLPQOAOYWJIV-YFKPBYRVSA-N