Molecule

ID:92146

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂BBrO₃
Molecular Mass
341.04838
Exact Mass
340.08453696
Charge
0
InChI
InChI=1S/C15H22BBrO3/c1-14(2)15(3,4)20-16(19-14)12-6-8-13(9-7-12)18-11-5-10-17/h6-9H,5,10-11H2,1-4H3
InChIKey
YSXHRXGAAAOXSO-UHFFFAOYSA-N
Canonic Smiles
BrCCCOc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
O1C(C(OB1c1ccc(cc1)OCCCBr)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.4667
LogD (pH = 7.4)
4.4667
Log P
4.4667
Molar Refractivity
79.3685
Polarizability
32.833736
Polar Surface Area
27.69
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