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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
131213
Molecular Scaffold
daeH@BXDiyXQnjZZbD@
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
Oc1cc([C@@H]2OC2)n[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c8-5-1-3(6-7-5)4-2-9-4/h1,4H,2H2,(H2,6,7,8)/t4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JKWLUBNQGWNUDY-BYPYZUCNSA-N