Molecule

ID:98719

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrF₃N
Molecular Mass
264.0419096
Exact Mass
262.95574583
Charge
0
InChI
InChI=1S/C9H5BrF3N/c10-8-2-1-6(3-4-14)5-7(8)9(11,12)13/h1-2,5H,3H2
InChIKey
RGGFAFIBVXMQSY-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(c(c1)C(F)(F)F)Br
Isomeric Smiles
Brc1c(cc(cc1)CC#N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.51404
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3155441
LogD (pH = 7.4)
3.3155437
Log P
3.3155441
Molar Refractivity
49.9414
Polarizability
18.15422
Polar Surface Area
23.79
Rotatable Bonds
2
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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