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January 28, 2026
C5H4N2O
Datos Químicos de C5H4N2O
ID
16723
Molecular Scaffold
gGy@LDi[DvfjRa`@
Molecular Formula
C5H4N2O
Elemental Composition %
C: 41.6666666666667%
H: 33.3333333333333%
O: 8.33333333333333%
N: 16.6666666666667%
Weight
108.1
Programa de Cálculo
G16
SMILES
N#CC1=N[C@@H](C2)[C@@H]2O1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H4N2O/c6-2-5-7-3-1-4(3)8-5/h3-4H,1H2/t3-,4+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DKZBROJPIFXUPJ-IUYQGCFVSA-N