Molecule

ID:81412

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂BrClO
Molecular Mass
323.61218
Exact Mass
321.97600468
Charge
0
InChI
InChI=1S/C15H12BrClO/c1-10-2-4-11(5-3-10)14(16)15(18)12-6-8-13(17)9-7-12/h2-9,14H,1H3
InChIKey
DGZRBDCHGUEXDT-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)C(C(=O)c1ccc(cc1)Cl)Br
Isomeric Smiles
O=C(c1ccc(cc1)Cl)C(c1ccc(cc1)C)Br
Calculated Properties
JChem
Acid pKa
14.682034
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.3076277
LogD (pH = 7.4)
5.3076277
Log P
5.3076277
Molar Refractivity
78.4014
Polarizability
29.934357
Polar Surface Area
17.07
Rotatable Bonds
3
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
暂无数据
点击上传数据
References
Bioactivity
Navigation