Molecule

ID:75585

General Information
Structure
MolImage
Molecular Formula
C₈H₅Br₂ClO₃
Molecular Mass
344.3845
Exact Mass
341.8293957
Charge
0
InChI
InChI=1S/C8H5Br2ClO3/c1-14-8(13)3-2-4(9)6(11)5(10)7(3)12/h2,12H,1H3
InChIKey
GZRLWDKMFBMBDE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)c(c(c1O)Br)Cl
Isomeric Smiles
Brc1c(c(c(c(c1)C(=O)OC)O)Br)Cl
Calculated Properties
JChem
Acid pKa
7.248103
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.4570937
LogD (pH = 7.4)
4.0870214
Log P
4.4647074
Molar Refractivity
60.1146
Polarizability
23.503468
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