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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
42929
Molecular Scaffold
gGq@@dsXfmURRJ@
Molecular Formula
C7H7NO
Elemental Composition %
C: 43.75%
H: 43.75%
O: 6.25%
N: 6.25%
Weight
121.139
Programa de Cálculo
G16
SMILES
N#CC[C@H]([C@H]1[C@@H]2C1)C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c8-2-1-4-5-3-6(5)7(4)9/h4-6H,1,3H2/t4-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IYWXBASEQPRDFH-NGJCXOISSA-N