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January 28, 2026
C5H5NO
Datos Químicos de C5H5NO
ID
3455
Molecular Scaffold
dnFH@BAIfJfZjeDfH@
Molecular Formula
C5H5NO
Elemental Composition %
C: 41.6666666666667%
H: 41.6666666666667%
O: 8.33333333333333%
N: 8.33333333333333%
Weight
95.1007
Programa de Cálculo
G16
SMILES
O=C1[C@H]2N[C@@H]1C=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO/c7-5-3-1-2-4(5)6-3/h1-4,6H/t3-,4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JWJPGZKVZOFIPW-IMJSIDKUSA-N