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January 28, 2026
C5H5NO
Datos Químicos de C5H5NO
ID
3543
Molecular Scaffold
dnfH@FAIfHfifjjbQYBSP@
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](C2)[C@H]3N2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6NO/c7-5-2-1-6-3(2)4(5)6/h2-4,6H,1H2/t2-,3+,4-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WBOSLBNDXZCVPQ-NUNKFHFFSA-N