Molecule

ID:61853

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₃
Molecular Mass
245.06996
Exact Mass
243.97350615
Charge
0
InChI
InChI=1S/C9H9BrO3/c1-5-3-7(10)6(9(11)12)4-8(5)13-2/h3-4H,1-2H3,(H,11,12)
InChIKey
BFPGCWOVXJFKPY-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C(=O)O)c(cc1C)Br
Isomeric Smiles
c1(cc(c(cc1Br)C)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2410033
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5166434
LogD (pH = 7.4)
-0.68261284
Log P
2.7553315
Molar Refractivity
52.4414
Polarizability
19.894527
Polar Surface Area
46.53
Rotatable Bonds
2
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