Molecule

ID:96887

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrClFO
Molecular Mass
251.4801032
Exact Mass
249.91963268
Charge
0
InChI
InChI=1S/C8H5BrClFO/c9-4-8(12)5-1-2-7(11)6(10)3-5/h1-3H,4H2
InChIKey
JOCPGHGWUUBURW-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc(c(c1)Cl)F
Isomeric Smiles
O=C(c1ccc(c(c1)Cl)F)CBr
Calculated Properties
JChem
Acid pKa
15.430238
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.000479
LogD (pH = 7.4)
3.000479
Log P
3.000479
Molar Refractivity
49.2187
Polarizability
18.64452
Polar Surface Area
17.07
Rotatable Bonds
2
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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