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January 28, 2026
C4H9NO2
Datos Químicos de C4H9NO2
ID
2581
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C4H9NO2
Elemental Composition %
C: 25%
H: 56.25%
O: 12.5%
N: 6.25%
Weight
103.12
Programa de Cálculo
G16
SMILES
OCC1(CO)NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H9NO2/c6-2-4(3-7)1-5-4/h5-7H,1-3H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YMRIYVYRSVYUNR-UHFFFAOYSA-N