Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C5H7NO3
Datos Químicos de C5H7NO3
ID
100855
Molecular Formula
C5H7NO3
Elemental Composition %
C: 31.25%
H: 43.75%
O: 18.75%
N: 6.25%
Weight
129.115
Programa de Cálculo
G16
SMILES
N#C[C@@H]([C@@H](CO)O)C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO3/c6-1-4(2-7)5(9)3-8/h2,4-5,8-9H,3H2/t4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QPCSQFWMGWHOSZ-RFZPGFLSSA-N