Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C4H5N3O
Datos Químicos de C4H5N3O
ID
12161
Molecular Scaffold
gKY@LDidZZ@@
Molecular Formula
C4H5N3O
Elemental Composition %
C: 30.7692307692308%
H: 38.4615384615385%
O: 7.69230769230769%
N: 23.0769230769231%
Weight
111.104
Programa de Cálculo
G16
SMILES
N[C@@H]([C@H](C#N)O1)C1=N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N3O/c5-1-2-3(6)4(7)8-2/h2-3,7H,6H2/t2-,3-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WJWXWYVPLNXPPC-PWNYCUMCSA-N