Molecule

ID:21696

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉BrO₃
Molecular Mass
281.10206
Exact Mass
279.97350615
Charge
0
InChI
InChI=1S/C12H9BrO3/c13-12-9-4-2-1-3-8(9)5-6-10(12)16-7-11(14)15/h1-6H,7H2,(H,14,15)
InChIKey
KKZQQUCWIZZKDD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc2c(c1Br)cccc2
Isomeric Smiles
c1(c2c(ccc1OCC(=O)O)cccc2)Br
Calculated Properties
JChem
Acid pKa
3.0186036
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6061957
LogD (pH = 7.4)
-0.42055446
Log P
3.0517871
Molar Refractivity
62.6788
Polarizability
25.461895
Polar Surface Area
46.53
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