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January 28, 2026
C5H8N2O2
Datos Químicos de C5H8N2O2
ID
83501
Molecular Scaffold
daeH@FxDiebjnjijRER@
Molecular Formula
C5H8N2O2
Elemental Composition %
C: 29.4117647058824%
H: 47.0588235294118%
O: 11.7647058823529%
N: 11.7647058823529%
Weight
128.131
Programa de Cálculo
G16
SMILES
N=C([C@H]1OC2)N[C@H]2[C@@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2O2/c6-5-4-3(8)2(7-5)1-9-4/h2-4,8H,1H2,(H2,6,7)/t2-,3-,4+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CVVXBNYSZPXKMH-JJYYJPOSSA-N