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January 28, 2026
C5H7NO3
Datos Químicos de C5H7NO3
ID
73237
Molecular Scaffold
dadL@@SdfVrinZjjbd@
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
N[C@]1([C@H](CO2)OC1)C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO3/c6-5-2-9-3(5)1-8-4(5)7/h3H,1-2,6H2/t3-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HXTMHMFMRZXHGU-NQXXGFSBSA-N