Molecule

ID:90659

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrO₂
Molecular Mass
255.10784
Exact Mass
253.99424159
Charge
0
InChI
InChI=1S/C11H11BrO2/c12-9-4-1-3-8(7-9)11(10(13)14)5-2-6-11/h1,3-4,7H,2,5-6H2,(H,13,14)
InChIKey
VCJRGYDROYTPHN-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)C1(CCC1)C(=O)O
Isomeric Smiles
OC(=O)C1(c2cccc(c2)Br)CCC1
Calculated Properties
JChem
Acid pKa
3.3250997
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3005803
LogD (pH = 7.4)
0.038927495
Log P
3.45959
Molar Refractivity
56.8627
Polarizability
22.147684
Polar Surface Area
37.3
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