Molecule

ID:7012

General Information
Structure
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Molecular Formula
C₅H₅ClF₂O₂
Molecular Mass
170.5418064
Exact Mass
169.99461352
Charge
0
InChI
InChI=1S/C5H5ClF2O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3
InChIKey
ZPBKLXPYUKILDE-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)(F)F)CC(=O)C
Isomeric Smiles
O=C(C(Cl)(F)F)CC(=O)C
Calculated Properties
JChem
Acid pKa
6.5243583
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.627942
LogD (pH = 7.4)
0.73934716
Log P
1.6671491
Molar Refractivity
31.935
Polarizability
11.883388
Polar Surface Area
34.14
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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