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January 28, 2026
C4H5NO3
Datos Químicos de C4H5NO3
ID
4181
Molecular Scaffold
gGy@JDiVKFjZTbP@
Molecular Formula
C4H5NO3
Elemental Composition %
C: 30.7692307692308%
H: 38.4615384615385%
O: 23.0769230769231%
N: 7.69230769230769%
Weight
115.088
Programa de Cálculo
G16
SMILES
O[C@H]([C@@H]1O[C@H]11)/C1=NO
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5NO3/c6-2-1(5-7)3-4(2)8-3/h2-4,6-7H/t2-,3+,4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MSSVKOFFYPNXOA-FLRLBIABSA-N