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January 28, 2026
C5H5N3
Datos Químicos de C5H5N3
ID
5436
Molecular Scaffold
gKT@AdiVf@@
Molecular Formula
C5H5N3
Elemental Composition %
C: 38.4615384615385%
H: 38.4615384615385%
O: 0%
N: 23.0769230769231%
Weight
107.116
Programa de Cálculo
G16
SMILES
Cc1c(C#N)nc[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5N3/c1-4-5(2-6)8-3-7-4/h3H,1H3,(H,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KODWZZOTTOSNLW-UHFFFAOYSA-N