Molecule

ID:98580

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrF₃O₂
Molecular Mass
283.0419496
Exact Mass
281.95032609
Charge
0
InChI
InChI=1S/C9H6BrF3O2/c10-7-4-6(9(11,12)13)2-1-5(7)3-8(14)15/h1-2,4H,3H2,(H,14,15)
InChIKey
VZOPDTMYQJUIIU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1Br)C(F)(F)F
Isomeric Smiles
Brc1c(ccc(c1)C(F)(F)F)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.0770695
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.86574566
LogD (pH = 7.4)
-0.20710085
Log P
3.2575953
Molar Refractivity
50.9621
Polarizability
19.005629
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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