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January 28, 2026
C4H9NO
Datos Químicos de C4H9NO
ID
593
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C4H9NO
Elemental Composition %
C: 26.6666666666667%
H: 60%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
87.1215
Programa de Cálculo
G16
SMILES
COC[C@@H]1NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H9NO/c1-6-3-4-2-5-4/h4-5H,2-3H2,1H3/t4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XQNDKJMNSGZUOB-SCSAIBSYSA-N