Molecule

ID:68157

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrO
Molecular Mass
225.08186
Exact Mass
223.98367691
Charge
0
InChI
InChI=1S/C10H9BrO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6H,1-3H2
InChIKey
OSDHOOBPMBLALZ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)CCCC2=O
Isomeric Smiles
C1(=O)CCCc2cc(ccc12)Br
Calculated Properties
JChem
Acid pKa
16.65595
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0498774
LogD (pH = 7.4)
3.0498774
Log P
3.0498774
Molar Refractivity
51.9495
Polarizability
19.78845
Polar Surface Area
17.07
Rotatable Bonds
0
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