Molecule

ID:69810

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrO₄
Molecular Mass
245.0269
Exact Mass
243.93712064
Charge
0
InChI
InChI=1S/C8H5BrO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey
AZXKGUVDIORSED-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)O)C(=O)O
Isomeric Smiles
C(=O)(c1c(C(=O)O)cc(cc1)Br)O
Calculated Properties
JChem
Acid pKa
2.8389318
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.90346014
LogD (pH = 7.4)
-3.4271207
Log P
2.0571642
Molar Refractivity
48.1932
Polarizability
18.139086
Polar Surface Area
74.6
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