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January 28, 2026
C5H5N
Datos Químicos de C5H5N
ID
720
Molecular Scaffold
dff@@@RiXSBrbjjji`TQEdIU@@
Molecular Formula
C5H5N
Elemental Composition %
C: 45.4545454545455%
H: 45.4545454545455%
O: 0%
N: 9.09090909090909%
Weight
79.1017
Programa de Cálculo
G16
SMILES
[C@@H]12[C@@H]3N4[C@@H]3[C@@H]2[C@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N/c1-2-3(1)6-4(1)5(2)6/h1-6H/t1-,2+,3-,4-,5+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GUTRLPHIRNALOR-BWWDGMNMSA-N