Molecule

ID:45308

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂FNO
Molecular Mass
169.1960832
Exact Mass
169.09029223
Charge
0
InChI
InChI=1S/C9H12FNO/c10-9-3-1-8(2-4-9)7-11-5-6-12/h1-4,11-12H,5-7H2
InChIKey
KWEPMOQQKUYWIN-UHFFFAOYSA-N
Canonic Smiles
OCCNCc1ccc(cc1)F
Isomeric Smiles
c1(F)ccc(cc1)CNCCO
Calculated Properties
JChem
Acid pKa
15.601628
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.0593193
LogD (pH = 7.4)
-0.5963983
Log P
0.9841946
Molar Refractivity
45.8147
Polarizability
17.65442
Polar Surface Area
32.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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