Molecule

ID:83449

General Information
Structure
Molecular Formula
C₁₇H₁₇BrO
Molecular Mass
317.22028
Exact Mass
316.04627716
Charge
0
InChI
InChI=1S/C17H17BrO/c18-12-11-16(15-9-5-2-6-10-15)17(19)13-14-7-3-1-4-8-14/h1-10,16H,11-13H2
InChIKey
OCGJLFHDCCWOBR-UHFFFAOYSA-N
Canonic Smiles
BrCCC(c1ccccc1)C(=O)Cc1ccccc1
Isomeric Smiles
O=C(C(c1ccccc1)CCBr)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
15.024879
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.865923
LogD (pH = 7.4)
4.865923
Log P
4.865923
Molar Refractivity
82.7773
Polarizability
31.765001
Polar Surface Area
17.07
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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