Molecule

ID:75358

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈BrClO₂
Molecular Mass
311.55842
Exact Mass
309.93961918
Charge
0
InChI
InChI=1S/C13H8BrClO2/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7,16H
InChIKey
JTYCQJZUXZTAEK-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)c1ccccc1Cl)O
Isomeric Smiles
O=C(c1c(cccc1)Cl)c1cc(ccc1O)Br
Calculated Properties
JChem
Acid pKa
7.7012143
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.149127
LogD (pH = 7.4)
4.9774013
Log P
5.1518307
Molar Refractivity
71.042
Polarizability
27.278349
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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