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January 28, 2026
C5H5NO2
Datos Químicos de C5H5NO2
ID
19005
Molecular Scaffold
daVD@DCdfVrhf[fjjhlaJhr@
Molecular Formula
C5H5NO2
Elemental Composition %
C: 38.4615384615385%
H: 38.4615384615385%
O: 15.3846153846154%
N: 7.69230769230769%
Weight
111.1
Programa de Cálculo
G16
SMILES
O=C1N[C@@H]2[C@H]3O[C@@H]2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO2/c7-5-1-3-2(6-5)4(1)8-3/h1-4H,(H,6,7)/t1-,2+,3-,4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SHZVVTRAALKQCZ-GJPGBQJBSA-N