Molecule

ID:32400

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇BrN₂O₂
Molecular Mass
361.23308
Exact Mass
360.04733979
Charge
0
InChI
InChI=1S/C17H17BrN2O2/c1-12(13-6-3-2-4-7-13)19-17(22)14-8-5-9-15(10-14)20-16(21)11-18/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21)
InChIKey
OAEKEUFRGKJOEB-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)C(=O)NC(c1ccccc1)C
Isomeric Smiles
C(=O)(NC(c1ccccc1)C)c1cc(NC(=O)CBr)ccc1
Calculated Properties
JChem
Acid pKa
13.316955
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1491597
LogD (pH = 7.4)
3.1491592
Log P
3.1491597
Molar Refractivity
91.6642
Polarizability
33.975464
Polar Surface Area
58.2
Rotatable Bonds
5
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