Molecule

ID:41359

General Information
Structure
Molecular Formula
C₁₀H₉BrO₃
Molecular Mass
257.08066
Exact Mass
255.97350615
Charge
0
InChI
InChI=1S/C10H9BrO3/c11-8(6-9(12)13)10(14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)
InChIKey
VPUHMOLSUUYGEJ-UHFFFAOYSA-N
Canonic Smiles
BrC(C(=O)c1ccccc1)CC(=O)O
Isomeric Smiles
C(C(C(=O)c1ccccc1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2339098
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.06469423
LogD (pH = 7.4)
-1.2585984
Log P
2.1806848
Molar Refractivity
54.7268
Polarizability
21.106627
Polar Surface Area
54.37
Rotatable Bonds
4
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