Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C5H5N3O
Datos Químicos de C5H5N3O
ID
124052
Molecular Scaffold
diwH@J[`Rf{THjxZjjirEdJ@aLqd@
Molecular Formula
C5H5N3O
Elemental Composition %
C: 35.7142857142857%
H: 35.7142857142857%
O: 7.14285714285714%
N: 21.4285714285714%
Weight
123.115
Programa de Cálculo
G16
SMILES
C([C@H]12)O[C@@H]2[C@]2N1N=C[N]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3O/c1-3-4(9-1)5-6-2-7-8(3)5/h2-5H,1H2,(H,6,7)/t3-,4+,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KWHDLGODLDABKE-MROZADKFSA-N