Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C4H5N3O
Datos Químicos de C4H5N3O
ID
5294
Molecular Scaffold
gKT@AdiVf@@
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
NC(c1c[nH]cn1)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N3O/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZBNZAJFNDPPMDT-UHFFFAOYSA-N