Molecule

ID:94176

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrClF₃O
Molecular Mass
253.4448096
Exact Mass
251.91643912
Charge
0
InChI
InChI=1S/C5H5BrClF3O/c6-5(9,10)4(7,8)2-1-3-11/h1-2,11H,3H2
InChIKey
BNTVUYYZZUWBDD-UHFFFAOYSA-N
Canonic Smiles
OC/C=C/C(C(Br)(F)F)(Cl)F
Isomeric Smiles
BrC(C(F)(/C=C/CO)Cl)(F)F
Calculated Properties
JChem
Acid pKa
15.617682
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4548643
LogD (pH = 7.4)
2.4548643
Log P
2.4548643
Molar Refractivity
41.2598
Polarizability
15.081243
Polar Surface Area
20.23
Rotatable Bonds
3
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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