Molecule

ID:77497

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈Br₂OS
Molecular Mass
360.06432
Exact Mass
357.86625988
Charge
0
InChI
InChI=1S/C12H8Br2OS/c13-7-11(15)8-1-3-9(4-2-8)12-10(14)5-6-16-12/h1-6H,7H2
InChIKey
YTVAARIMMJZZIE-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc(cc1)c1sccc1Br
Isomeric Smiles
O=C(c1ccc(cc1)c1c(ccs1)Br)CBr
Calculated Properties
JChem
Acid pKa
15.362707
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.4468584
LogD (pH = 7.4)
4.4468584
Log P
4.4468584
Molar Refractivity
73.8464
Polarizability
29.21564
Polar Surface Area
17.07
Rotatable Bonds
3
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