Molecule

ID:26987

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClFNO
Molecular Mass
201.6252632
Exact Mass
201.03566981
Charge
0
InChI
InChI=1S/C9H9ClFNO/c1-6(10)9(13)12-8-5-3-2-4-7(8)11/h2-6H,1H3,(H,12,13)
InChIKey
SCIHVRDPCNXWQL-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1ccccc1F
Isomeric Smiles
C(=O)(Nc1c(F)cccc1)C(Cl)C
Calculated Properties
JChem
Acid pKa
11.460783
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4597657
LogD (pH = 7.4)
2.4597304
Log P
2.4597661
Molar Refractivity
50.3845
Polarizability
18.618313
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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