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January 28, 2026
C5H4N2O2
Datos Químicos de C5H4N2O2
ID
45405
Molecular Scaffold
dnFD@JADfUpjYjjdrD`@
Molecular Formula
C5H4N2O2
Elemental Composition %
C: 38.4615384615385%
H: 30.7692307692308%
O: 15.3846153846154%
N: 15.3846153846154%
Weight
124.099
Programa de Cálculo
G16
SMILES
N#C[C@]12NC[C@@H]2OC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H4N2O2/c6-2-5-3(1-7-5)9-4(5)8/h3,7H,1H2/t3-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MYZACZQIQDBEDV-NQXXGFSBSA-N