Molecule

ID:94174

General Information
Structure
MolImage
Molecular Formula
C₅H₇BrClF₃O
Molecular Mass
255.4606896
Exact Mass
253.93208918
Charge
0
InChI
InChI=1S/C5H7BrClF3O/c6-5(9,10)4(7,8)2-1-3-11/h11H,1-3H2
InChIKey
YTPPNYJNPZSDFJ-UHFFFAOYSA-N
Canonic Smiles
OCCCC(C(Br)(F)F)(Cl)F
Isomeric Smiles
OCCCC(C(Br)(F)F)(F)Cl
Calculated Properties
JChem
Acid pKa
15.966548
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2762694
LogD (pH = 7.4)
2.2762694
Log P
2.2762694
Molar Refractivity
40.5616
Polarizability
15.338786
Polar Surface Area
20.23
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
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Molecule Details
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References
Bioactivity
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