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January 28, 2026
C5H5NO3
Datos Químicos de C5H5NO3
ID
44439
Molecular Scaffold
divL@LCaRf[jZnXZZjjIHRiM@@
Molecular Formula
C5H5NO3
Elemental Composition %
C: 35.7142857142857%
H: 35.7142857142857%
O: 21.4285714285714%
N: 7.14285714285714%
Weight
127.099
Programa de Cálculo
G16
SMILES
N=C1O[C@H]2[C@H]3O[C@@H]1O[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5NO3/c6-4-5-8-2-1(7-4)3(2)9-5/h1-3,5-6H/t1-,2+,3-,5+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YYEXLBSBRPOQPF-MSMWSGRESA-N