Molecule

ID:28255

General Information
Structure
Molecular Formula
C₉H₈ClF₂NO
Molecular Mass
219.6157264
Exact Mass
219.026248
Charge
0
InChI
InChI=1S/C9H8ClF2NO/c10-4-3-9(14)13-8-5-6(11)1-2-7(8)12/h1-2,5H,3-4H2,(H,13,14)
InChIKey
LZGXREHKHPGFJK-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1NC(=O)CCCl)F
Isomeric Smiles
c1(NC(=O)CCCl)cc(ccc1F)F
Calculated Properties
JChem
Acid pKa
11.666833
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2707164
LogD (pH = 7.4)
2.2706943
Log P
2.2707167
Molar Refractivity
50.8064
Polarizability
18.42943
Polar Surface Area
29.1
Rotatable Bonds
3
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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