Molecule

ID:14658

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrN₂O₂
Molecular Mass
283.12124
Exact Mass
282.0003896
Charge
0
InChI
InChI=1S/C11H11BrN2O2/c12-6-1-2-9-8(5-6)7(3-4-13)10(14-9)11(15)16/h1-2,5,14H,3-4,13H2,(H,15,16)
InChIKey
UVVYWTHMYHGKOD-UHFFFAOYSA-N
Canonic Smiles
NCCc1c(C(=O)O)[nH]c2c1cc(Br)cc2
Isomeric Smiles
c12c(c([nH]c1ccc(c2)Br)C(=O)O)CCN
Calculated Properties
JChem
Acid pKa
3.3225572
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.43218157
LogD (pH = 7.4)
-0.43180278
Log P
-0.43064353
Molar Refractivity
65.1294
Polarizability
25.756752
Polar Surface Area
79.11
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