Molecule

ID:25971

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃BrO₃
Molecular Mass
321.16592
Exact Mass
320.00480628
Charge
0
InChI
InChI=1S/C15H13BrO3/c1-18-14-7-3-5-12(9-17)15(14)19-10-11-4-2-6-13(16)8-11/h2-9H,10H2,1H3
InChIKey
WLKFHCXSBDMBJM-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1OCc1cccc(c1)Br)C=O
Isomeric Smiles
c1(OCc2cc(Br)ccc2)c(C=O)cccc1OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.8636315
LogD (pH = 7.4)
3.8636315
Log P
3.8636315
Molar Refractivity
77.8038
Polarizability
29.612047
Polar Surface Area
35.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
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
暂无数据
点击上传数据
References
Bioactivity
Navigation