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January 28, 2026
C5H5N3
Datos Químicos de C5H5N3
ID
19215
Molecular Scaffold
gGt@@df[Dujja`@
Molecular Formula
C5H5N3
Elemental Composition %
C: 38.4615384615385%
H: 38.4615384615385%
O: 0%
N: 23.0769230769231%
Weight
107.116
Programa de Cálculo
G16
SMILES
N=C1N(C2)[C@H]2[C@@H]1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5N3/c6-1-3-4-2-8(4)5(3)7/h3-4,7H,2H2/t3-,4-,8?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WSOFAAWALMRGPZ-ANRMDOTQSA-N