Molecule

ID:92154

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrNO₂
Molecular Mass
284.14906
Exact Mass
283.02079069
Charge
0
InChI
InChI=1S/C12H14BrNO2/c13-9-12(15)10-1-3-11(4-2-10)14-5-7-16-8-6-14/h1-4H,5-9H2
InChIKey
OUGMZFJPRSTGMJ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc(cc1)N1CCOCC1
Isomeric Smiles
O=C(c1ccc(cc1)N1CCOCC1)CBr
Calculated Properties
JChem
Acid pKa
15.964887
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.143275
LogD (pH = 7.4)
2.1432757
Log P
2.1432757
Molar Refractivity
67.7006
Polarizability
25.261765
Polar Surface Area
29.54
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