Molecule

ID:54099

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrO
Molecular Mass
225.08186
Exact Mass
223.98367691
Charge
0
InChI
InChI=1S/C10H9BrO/c1-8(12)5-6-9-3-2-4-10(11)7-9/h2-7H,1H3/b6-5+
InChIKey
QZOCEEXEFIACMQ-AATRIKPKSA-N
Canonic Smiles
CC(=O)/C=C/c1cccc(c1)Br
Isomeric Smiles
c1(cccc(c1)/C=C/C(=O)C)Br
Calculated Properties
JChem
Acid pKa
19.684597
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2344644
LogD (pH = 7.4)
3.2344644
Log P
3.2344644
Molar Refractivity
54.2338
Polarizability
20.331121
Polar Surface Area
17.07
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