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January 28, 2026
C5H7NO3
Datos Químicos de C5H7NO3
ID
81099
Molecular Scaffold
gJx@@eLlcUT@@
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[C@@H]1[C@]2(C=O)N[C@H]1[C@@H]2O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO3/c7-1-5-3(8)2(6-5)4(5)9/h1-4,6,8-9H/t2?,3-,4-,5?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CFAKNRMOSMSENQ-UUUZDELHSA-N