Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C4H5N3O
Datos Químicos de C4H5N3O
ID
5477
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
Nc1c(C=O)[nH]cn1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N3O/c5-4-3(1-8)6-2-7-4/h1-2H,5H2,(H,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CAEXKDPRCDICAE-UHFFFAOYSA-N