Molecule

ID:98615

General Information
Structure
Molecular Formula
C₉H₄ClF₅O
Molecular Mass
258.572476
Exact Mass
257.98708353
Charge
0
InChI
InChI=1S/C9H4ClF5O/c10-4(16)2-1-3-5(11)7(13)9(15)8(14)6(3)12/h1-2H2
InChIKey
ZREZSROHRNKDMF-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)CCc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
O=C(CCc1c(c(c(c(c1F)F)F)F)F)Cl
Calculated Properties
JChem
Acid pKa
18.413706
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.302402
LogD (pH = 7.4)
3.302402
Log P
3.302402
Molar Refractivity
46.9071
Polarizability
17.039824
Polar Surface Area
17.07
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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