Molecule

ID:45323

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClFNO
Molecular Mass
205.6570232
Exact Mass
205.06696994
Charge
0
InChI
InChI=1S/C9H12FNO.ClH/c10-9-3-1-8(2-4-9)7-11-5-6-12;/h1-4,11-12H,5-7H2;1H
InChIKey
IGDVYUBSXUIGOH-UHFFFAOYSA-N
Canonic Smiles
OCCNCc1ccc(cc1)F.Cl
Isomeric Smiles
c1(F)ccc(cc1)CNCCO.Cl
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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