Molecule

ID:99181

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrF₆O
Molecular Mass
323.0298192
Exact Mass
321.9427961
Charge
0
InChI
InChI=1S/C9H5BrF6O/c10-5-3-1-2-4-6(5)17-9(15,16)7(11)8(12,13)14/h1-4,7H
InChIKey
LDNCBJYYWUBTQA-UHFFFAOYSA-N
Canonic Smiles
FC(C(Oc1ccccc1Br)(F)F)C(F)(F)F
Isomeric Smiles
FC(C(C(Oc1c(cccc1)Br)(F)F)F)(F)F
Calculated Properties
JChem
Acid pKa
14.950756
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.648319
LogD (pH = 7.4)
4.648319
Log P
4.648319
Molar Refractivity
50.4296
Polarizability
19.019714
Polar Surface Area
9.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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