Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C5H5NO2
Datos Químicos de C5H5NO2
ID
18316
Molecular Scaffold
dafD@FCdfYRZnZjfaH@
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=C1[C@H](CO2)C2=NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO2/c7-4-1-6-5-3(4)2-8-5/h3H,1-2H2/t3-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LEKIGHMWRVXKQO-VKHMYHEASA-N