Molecule

ID:98594

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrF₃N
Molecular Mass
264.0419096
Exact Mass
262.95574583
Charge
0
InChI
InChI=1S/C9H5BrF3N/c10-8-3-1-2-7(9(11,12)13)6(8)4-5-14/h1-3H,4H2
InChIKey
WUXAUPMHLMBJFU-UHFFFAOYSA-N
Canonic Smiles
N#CCc1c(Br)cccc1C(F)(F)F
Isomeric Smiles
Brc1c(c(ccc1)C(F)(F)F)CC#N
Calculated Properties
JChem
Acid pKa
12.242253
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.315544
LogD (pH = 7.4)
3.315538
Log P
3.3155441
Molar Refractivity
49.9414
Polarizability
18.153608
Polar Surface Area
23.79
Rotatable Bonds
2
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
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References
Bioactivity
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