Molecule

ID:101392

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrNO₂
Molecular Mass
258.11178
Exact Mass
257.00514063
Charge
0
InChI
InChI=1S/C10H12BrNO2/c11-9-2-1-3-10(12-9)14-8-4-6-13-7-5-8/h1-3,8H,4-7H2
InChIKey
VLEKIKTZHYMZEW-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(n1)OC1CCOCC1
Isomeric Smiles
n1c(OC2CCOCC2)cccc1Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1278203
LogD (pH = 7.4)
2.1278205
Log P
2.1278205
Molar Refractivity
57.6183
Polarizability
22.20506
Polar Surface Area
31.35
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