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January 28, 2026
C5H5NO2
Datos Químicos de C5H5NO2
ID
16792
Molecular Scaffold
dafD@DCdfVRjfZjZSER@
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=C([C@H]1[C@@H]2C1)NC2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO2/c7-4-2-1-3(2)5(8)6-4/h2-3H,1H2,(H,6,7,8)/t2-,3+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UHQOPDGATRGDDD-WSOKHJQSSA-N