Molecule

ID:9497

General Information
Structure
MolImage
Molecular Formula
C₉H₄F₆O
Molecular Mass
242.1178792
Exact Mass
242.01663407
Charge
0
InChI
InChI=1S/C9H4F6O/c10-8(11,12)6-2-1-5(4-16)7(3-6)9(13,14)15/h1-4H
InChIKey
DLRCWXOCZIUZBS-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1cc(cc(c1C=O)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.441445
LogD (pH = 7.4)
3.441445
Log P
3.441445
Molar Refractivity
44.5894
Polarizability
15.162958
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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