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January 28, 2026
C5H7NO3
Datos Químicos de C5H7NO3
ID
23328
Molecular Scaffold
dafD@NCLdTTNLUUUMIBQ@@
Molecular Formula
C5H7NO3
Elemental Composition %
C: 31.25%
H: 43.75%
O: 18.75%
N: 6.25%
Weight
129.115
Programa de Cálculo
G16
SMILES
O/N=C(C1)/[C@H]2O[C@@H]1OC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO3/c7-6-3-1-5-8-2-4(3)9-5/h4-5,7H,1-2H2/b6-3+/t4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MPWFKKJDSPXHPY-VQGVXZSJSA-N