Molecule

ID:94532

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClF₆O
Molecular Mass
278.5788192
Exact Mass
277.99331178
Charge
0
InChI
InChI=1S/C9H5ClF6O/c10-6-3-1-5(2-4-6)7(17,8(11,12)13)9(14,15)16/h1-4,17H
InChIKey
BDVVJTPJVCAQGG-UHFFFAOYSA-N
Canonic Smiles
OC(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)Cl
Isomeric Smiles
Clc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
7.390877
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6981266
LogD (pH = 7.4)
3.3984976
Log P
3.703669
Molar Refractivity
48.1387
Polarizability
17.71732
Polar Surface Area
20.23
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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