Molecule

ID:99695

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrFNO
Molecular Mass
218.0231032
Exact Mass
216.95385401
Charge
0
InChI
InChI=1S/C7H5BrFNO/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11)
InChIKey
OGXMZSHJMFQWHL-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(c(c1)Br)F
Isomeric Smiles
NC(=O)c1cc(c(cc1)F)Br
Calculated Properties
JChem
Acid pKa
13.99344
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7353401
LogD (pH = 7.4)
1.7353407
Log P
1.7353407
Molar Refractivity
42.9756
Polarizability
15.9325695
Polar Surface Area
43.09
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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