Molecule

ID:96049

General Information
Structure
Molecular Formula
C₈H₄ClF₄NO
Molecular Mass
241.5700728
Exact Mass
240.99175431
Charge
0
InChI
InChI=1S/C8H4ClF4NO/c9-8(12,13)7(15)14-6-2-1-4(10)3-5(6)11/h1-3H,(H,14,15)
InChIKey
YCJRGNPPKUHVQB-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)NC(=O)C(Cl)(F)F
Isomeric Smiles
N(c1c(cc(cc1)F)F)C(=O)C(F)(F)Cl
Calculated Properties
JChem
Acid pKa
10.071359
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.835364
LogD (pH = 7.4)
2.8344967
Log P
2.8353753
Molar Refractivity
47.1988
Polarizability
16.545544
Polar Surface Area
29.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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