Molecule

ID:32387

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅BrN₂O₂
Molecular Mass
347.2065
Exact Mass
346.03168973
Charge
0
InChI
InChI=1S/C16H15BrN2O2/c1-11-4-2-3-5-14(11)16(21)19-13-8-6-12(7-9-13)18-15(20)10-17/h2-9H,10H2,1H3,(H,18,20)(H,19,21)
InChIKey
PBQKRVPOIOHTJL-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)NC(=O)c1ccccc1C
Isomeric Smiles
C(=O)(Nc1ccc(NC(=O)CBr)cc1)c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
11.983878
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.5391014
LogD (pH = 7.4)
3.5390906
Log P
3.5391014
Molar Refractivity
89.2324
Polarizability
32.251842
Polar Surface Area
58.2
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