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January 28, 2026
C5H7NO3
Datos Químicos de C5H7NO3
ID
108298
Molecular Scaffold
dnFD@JADfUpjYjjdrD`@
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
OC[C@]1([C@H]2NC1)OC2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO3/c7-2-5-1-6-3(5)4(8)9-5/h3,6-7H,1-2H2/t3-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JNBSQLCNAJXBDJ-NQXXGFSBSA-N