Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
60513
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
N#CC([C@H]([C@@H]1NC1)O)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c6-1-4(8)5(9)3-2-7-3/h3,5,7,9H,2H2/t3-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NPDUDCJTAOZLKL-WUJLRWPWSA-N