Molecule

ID:95015

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrFNO
Molecular Mass
206.0124032
Exact Mass
204.95385401
Charge
0
InChI
InChI=1S/C6H5BrFNO/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H,9H2
InChIKey
YPSXHYMXEAXEAD-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(N)c(c(c1)Br)O
Isomeric Smiles
Oc1c(cc(cc1N)F)Br
Calculated Properties
JChem
Acid pKa
8.6596
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7513974
LogD (pH = 7.4)
1.7290632
Log P
1.7522091
Molar Refractivity
40.5785
Polarizability
14.853185
Polar Surface Area
46.25
Rotatable Bonds
0
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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