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January 28, 2026
C5H7NO3
Datos Químicos de C5H7NO3
ID
78076
Molecular Scaffold
gJx@@eKEcUThe@@
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]([C@H]([C@@H]12)N1C=O)[C@H]2O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO3/c7-1-6-2-3(6)5(9)4(2)8/h1-5,8-9H/t2-,3+,4+,5-,6?
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IJNAKNUJIJFQAO-KFJBKXNJSA-N