Molecule

ID:79954

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrO₃
Molecular Mass
271.10724
Exact Mass
269.98915621
Charge
0
InChI
InChI=1S/C11H11BrO3/c1-7(13)8-5-10-11(6-9(8)12)15-4-2-3-14-10/h5-6H,2-4H2,1H3
InChIKey
UUHAIZGEDARWJE-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc2OCCCOc2cc1Br
Isomeric Smiles
O1c2c(cc(c(c2)C(=O)C)Br)OCCC1
Calculated Properties
JChem
Acid pKa
15.7374
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8727382
LogD (pH = 7.4)
1.8727382
Log P
1.8727382
Molar Refractivity
59.9064
Polarizability
23.102549
Polar Surface Area
35.53
Rotatable Bonds
1
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