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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
23232
Molecular Scaffold
dne@@@IIfhfifjjlRTfP@
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[C@]1([C@@H]2N[C@H]3[C@H]12)/C3=N/O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c8-5-1-2(4(5)7-9)6-3(1)5/h1-3,6,8-9H/t1-,2+,3+,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UBPVCEVGIXJKEK-VGVBAXRXSA-N