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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
69218
Molecular Scaffold
daeD@JxDRYYIjYjijFP@
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
C[C@]1(C(O2)=O)N[C@H]1C2=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c1-5-2(7-5)3(6)9-4(5)8/h2,6-7H,1H3/t2-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NIMNIIOMMQDGBR-VHUNDSFISA-N