Molecule

ID:98968

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClF₃O₃
Molecular Mass
254.5903496
Exact Mass
253.99575639
Charge
0
InChI
InChI=1S/C9H6ClF3O3/c1-15-5-2-3-6(8(10)14)7(4-5)16-9(11,12)13/h2-4H,1H3
InChIKey
XTRNPLXMVUIGGU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)OC(F)(F)F)C(=O)Cl
Isomeric Smiles
O=C(c1c(cc(cc1)OC)OC(F)(F)F)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.4375987
LogD (pH = 7.4)
3.4375987
Log P
3.4375987
Molar Refractivity
46.7062
Polarizability
18.81353
Polar Surface Area
35.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
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References
Bioactivity
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