Molecule

ID:96618

General Information
Structure
MolImage
Molecular Formula
C₁₂H₅BrClF₃O₂
Molecular Mass
353.5191096
Exact Mass
351.91135374
Charge
0
InChI
InChI=1S/C12H5BrClF3O2/c13-7-3-1-6(2-4-7)9-5-8(11(14)18)10(19-9)12(15,16)17/h1-5H
InChIKey
JKDFNLKADRLBMW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1cc(c(o1)C(F)(F)F)C(=O)Cl
Isomeric Smiles
o1c(c(cc1c1ccc(cc1)Br)C(=O)Cl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.4382324
LogD (pH = 7.4)
4.4382324
Log P
4.4382324
Molar Refractivity
68.1738
Polarizability
26.14455
Polar Surface Area
30.21
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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