Molecule

ID:100578

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrF₃O₂
Molecular Mass
283.0419496
Exact Mass
281.95032609
Charge
0
InChI
InChI=1S/C9H6BrF3O2/c10-7-2-1-5(4-8(14)15)3-6(7)9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKey
XHELBVCWQUJGRW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(c(c1)C(F)(F)F)Br
Isomeric Smiles
O=C(Cc1cc(c(cc1)Br)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
3.1338944
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9184596
LogD (pH = 7.4)
-0.19877015
Log P
3.2575953
Molar Refractivity
50.9621
Polarizability
19.006285
Polar Surface Area
37.3
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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