Molecule

ID:75353

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈BrClO₂
Molecular Mass
311.55842
Exact Mass
309.93961918
Charge
0
InChI
InChI=1S/C13H8BrClO2/c14-11-7-9(15)6-10(13(11)17)12(16)8-4-2-1-3-5-8/h1-7,17H
InChIKey
DAACDYIERDIOLH-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Br)c(c(c1)C(=O)c1ccccc1)O
Isomeric Smiles
O=C(c1ccccc1)c1cc(cc(c1O)Br)Cl
Calculated Properties
JChem
Acid pKa
6.3065805
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.0894113
LogD (pH = 7.4)
4.0683994
Log P
5.1518307
Molar Refractivity
71.042
Polarizability
27.268755
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation