Molecule

ID:99696

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrFNO
Molecular Mass
218.0231032
Exact Mass
216.95385401
Charge
0
InChI
InChI=1S/C7H5BrFNO/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11)
InChIKey
MJDRFCPNHLHNON-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)F)C(=O)N
Isomeric Smiles
Fc1c(ccc(c1)Br)C(=O)N
Calculated Properties
JChem
Acid pKa
12.61232
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7353406
LogD (pH = 7.4)
1.7353431
Log P
1.7353407
Molar Refractivity
42.9756
Polarizability
15.92805
Polar Surface Area
43.09
Rotatable Bonds
1
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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