Molecule

ID:77663

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrNO₃
Molecular Mass
262.10048
Exact Mass
261.00005525
Charge
0
InChI
InChI=1S/C9H12BrNO3/c10-8-5-7(14-11-8)6-13-9-3-1-2-4-12-9/h5,9H,1-4,6H2
InChIKey
XVXHBXKYUNHJID-UHFFFAOYSA-N
Canonic Smiles
Brc1noc(c1)COC1CCCCO1
Isomeric Smiles
n1c(cc(o1)COC1OCCCC1)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.008411
LogD (pH = 7.4)
2.008411
Log P
2.008411
Molar Refractivity
55.4431
Polarizability
21.114695
Polar Surface Area
44.49
Rotatable Bonds
3
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