Molecule

ID:124551

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrO₂
Molecular Mass
257.12372
Exact Mass
256.00989166
Charge
0
InChI
InChI=1S/C11H13BrO2/c12-6-1-2-7-14-11-5-3-4-10(8-11)9-13/h3-5,8-9H,1-2,6-7H2
InChIKey
UUNZUKCMRZMELH-UHFFFAOYSA-N
Canonic Smiles
BrCCCCOc1cccc(c1)C=O
Isomeric Smiles
O=Cc1cc(OCCCCBr)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9553845
LogD (pH = 7.4)
2.9553845
Log P
2.9553845
Molar Refractivity
60.942
Polarizability
22.960377
Polar Surface Area
26.3
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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