Molecule

ID:99693

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrF₃O₂
Molecular Mass
311.0951096
Exact Mass
309.98162622
Charge
0
InChI
InChI=1S/C11H10BrF3O2/c12-8-4-1-7(2-5-8)3-6-9(10(16)17)11(13,14)15/h1-2,4-5,9H,3,6H2,(H,16,17)
InChIKey
PCMHAMVZYDCSMG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(F)(F)F)CCc1ccc(cc1)Br
Isomeric Smiles
O=C(C(CCc1ccc(cc1)Br)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
3.5314422
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2148714
LogD (pH = 7.4)
0.8105577
Log P
4.1762977
Molar Refractivity
59.6974
Polarizability
22.543303
Polar Surface Area
37.3
Rotatable Bonds
5
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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