Molecule

ID:19020

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClFNO
Molecular Mass
201.6252632
Exact Mass
201.03566981
Charge
0
InChI
InChI=1S/C9H9ClFNO/c1-6-2-3-7(4-8(6)11)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
InChIKey
KMMODUZPTOWVLF-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(c(c1)F)C
Isomeric Smiles
c1(cc(NC(=O)CCl)ccc1C)F
Calculated Properties
JChem
Acid pKa
13.314989
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4044232
LogD (pH = 7.4)
2.4044228
Log P
2.4044232
Molar Refractivity
50.9318
Polarizability
18.54616
Polar Surface Area
29.1
Rotatable Bonds
2
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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