Molecule

ID:94760

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇BrClFO
Molecular Mass
313.5494832
Exact Mass
311.93528274
Charge
0
InChI
InChI=1S/C13H7BrClFO/c14-10-3-1-2-8(4-10)13(17)9-5-11(15)7-12(16)6-9/h1-7H
InChIKey
GUXIWNNWUHJRTE-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)C(=O)c1cc(F)cc(c1)Cl
Isomeric Smiles
O=C(c1cc(ccc1)Br)c1cc(cc(c1)Cl)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.948098
LogD (pH = 7.4)
4.948098
Log P
4.948098
Molar Refractivity
69.2775
Polarizability
26.3912
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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