Molecule

ID:93070

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClF₄O
Molecular Mass
240.5820128
Exact Mass
239.99650534
Charge
0
InChI
InChI=1S/C9H5ClF4O/c1-4(15)6-2-5(9(12,13)14)3-7(10)8(6)11/h2-3H,1H3
InChIKey
RMMRMTQJVZFTNN-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc(cc(c1F)Cl)C(F)(F)F
Isomeric Smiles
O=C(c1c(c(cc(c1)C(F)(F)F)Cl)F)C
Calculated Properties
JChem
Acid pKa
15.021127
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1554885
LogD (pH = 7.4)
3.1554885
Log P
3.1554885
Molar Refractivity
47.4557
Polarizability
17.183136
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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