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January 28, 2026
C5H5N3
Datos Químicos de C5H5N3
ID
20337
Molecular Scaffold
daW@@@aDi[Jf[fjiiJSP@
Molecular Formula
C5H5N3
Elemental Composition %
C: 38.4615384615385%
H: 38.4615384615385%
O: 0%
N: 23.0769230769231%
Weight
107.116
Programa de Cálculo
G16
SMILES
C1[C@@H]2n3nncc3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5N3/c1-3-4(1)8-5(3)2-6-7-8/h2-4H,1H2/t3-,4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JEFKAMUPGXIOJX-QWWZWVQMSA-N