Molecule
ID:100554
General Information
Molecular Formula
C₉H₄ClF₅O
Molecular Mass
258.572476
Exact Mass
257.98708353
Charge
0
InChI
InChI=1S/C9H4ClF5O/c10-8(12,7(11)16)5-1-3-6(4-2-5)9(13,14)15/h1-4H
InChIKey
RWTWTFZJTYBGQD-UHFFFAOYSA-N
Canonic Smiles
FC(=O)C(c1ccc(cc1)C(F)(F)F)(Cl)F
Isomeric Smiles
FC(c1ccc(cc1)C(F)(C(=O)F)Cl)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.9360185
LogD (pH = 7.4)
3.9360185
Log P
3.9360185
Molar Refractivity
47.6001
Polarizability
17.162558
Polar Surface Area
17.07
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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