Molecule

ID:42627

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrO₃
Molecular Mass
231.04338
Exact Mass
229.95785608
Charge
0
InChI
InChI=1S/C8H7BrO3/c1-12-6-2-5(4-10)8(11)7(9)3-6/h2-4,11H,1H3
InChIKey
BSLKYCQDKAAGGV-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C=O)c(c(c1)Br)O
Isomeric Smiles
c1(c(c(cc(c1)OC)Br)O)C=O
Calculated Properties
JChem
Acid pKa
7.488231
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6388588
LogD (pH = 7.4)
2.3868136
Log P
2.6432643
Molar Refractivity
48.7089
Polarizability
18.324041
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