Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C4H5NO2
Datos Químicos de C4H5NO2
ID
2258
Molecular Scaffold
gGy@DDfWDujja`@
Molecular Formula
C4H5NO2
Elemental Composition %
C: 33.3333333333333%
H: 41.6666666666667%
O: 16.6666666666667%
N: 8.33333333333333%
Weight
99.0887
Programa de Cálculo
G16
SMILES
O[C@](C1)([C@@H]1N1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5NO2/c6-3-4(7)1-2(4)5-3/h2,7H,1H2,(H,5,6)/t2-,4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MCRQNBHFLCQJNL-VVJJHMBFSA-N