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January 28, 2026
C5H7NO2
Datos Químicos de C5H7NO2
ID
19772
Molecular Scaffold
daVD@NCDif|jf[jjjhhRRht@
Molecular Formula
C5H7NO2
Elemental Composition %
C: 33.3333333333333%
H: 46.6666666666667%
O: 13.3333333333333%
N: 6.66666666666667%
Weight
113.116
Programa de Cálculo
G16
SMILES
C1N[C@@H]2[C@@H]3O[C@H]1O[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO2/c1-2-7-4-3(6-1)5(4)8-2/h2-6H,1H2/t2-,3+,4-,5+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AIXPFCASXCGYSM-VERZDPOYSA-N