Molecule

ID:96072

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁BrFNO
Molecular Mass
308.1456432
Exact Mass
307.0008042
Charge
0
InChI
InChI=1S/C14H11BrFNO/c15-13(10-4-2-1-3-5-10)14(18)17-12-8-6-11(16)7-9-12/h1-9,13H,(H,17,18)
InChIKey
XIBJOWVETFFJRN-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1ccccc1)Br)Nc1ccc(cc1)F
Isomeric Smiles
N(c1ccc(cc1)F)C(=O)C(c1ccccc1)Br
Calculated Properties
JChem
Acid pKa
13.542453
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.0129266
LogD (pH = 7.4)
4.012926
Log P
4.0129266
Molar Refractivity
73.232
Polarizability
27.183186
Polar Surface Area
29.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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