Molecule

ID:37248

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrO₄
Molecular Mass
289.12252
Exact Mass
287.9997209
Charge
0
InChI
InChI=1S/C11H13BrO4/c1-3-4-16-10-6-8(12)7(11(13)14)5-9(10)15-2/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKey
OUJMPXRIJHPUSE-UHFFFAOYSA-N
Canonic Smiles
CCCOc1cc(Br)c(cc1OC)C(=O)O
Isomeric Smiles
c1(c(cc(c(c1)Br)C(=O)O)OC)OCCC
Calculated Properties
JChem
Acid pKa
3.3230245
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8025859
LogD (pH = 7.4)
-0.45755243
Log P
2.9635692
Molar Refractivity
63.136
Polarizability
24.330767
Polar Surface Area
55.76
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