Molecule

ID:61845

General Information
Structure
Molecular Formula
C₁₃H₁₁BrN₂O₂
Molecular Mass
307.14264
Exact Mass
306.0003896
Charge
0
InChI
InChI=1S/C13H11BrN2O2/c14-10-6-11(13(17)18)12(16-8-10)15-7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,16)(H,17,18)
InChIKey
RXECDVZOLAAISI-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C(=O)O)NCc1ccccc1
Isomeric Smiles
c1(c(ncc(c1)Br)NCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4029346
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2662437
LogD (pH = 7.4)
0.62590504
Log P
2.852065
Molar Refractivity
73.9
Polarizability
27.162716
Polar Surface Area
62.22
Rotatable Bonds
4
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