Molecule

ID:99700

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClFNO
Molecular Mass
249.6680632
Exact Mass
249.03566981
Charge
0
InChI
InChI=1S/C13H9ClFNO/c14-8-5-6-10(12(16)7-8)13(17)9-3-1-2-4-11(9)15/h1-7H,16H2
InChIKey
OBXGOBSNRWWAOU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)N)C(=O)c1ccccc1F
Isomeric Smiles
Clc1cc(c(cc1)C(=O)c1ccccc1F)N
Calculated Properties
JChem
Acid pKa
19.558544
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.000373
LogD (pH = 7.4)
4.000419
Log P
4.0004196
Molar Refractivity
66.3551
Polarizability
24.664291
Polar Surface Area
43.09
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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