Molecule

ID:16542

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅BrN₂O
Molecular Mass
319.1964
Exact Mass
318.03677511
Charge
0
InChI
InChI=1S/C15H15BrN2O/c16-8-5-15(19)18-14-3-1-12(2-4-14)11-13-6-9-17-10-7-13/h1-4,6-7,9-10H,5,8,11H2,(H,18,19)
InChIKey
AJVXTGSVWABGFN-UHFFFAOYSA-N
Canonic Smiles
BrCCC(=O)Nc1ccc(cc1)Cc1ccncc1
Isomeric Smiles
c1(Cc2ccncc2)ccc(cc1)NC(=O)CCBr
Calculated Properties
JChem
Acid pKa
14.356592
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.852047
LogD (pH = 7.4)
3.0416768
Log P
3.0449295
Molar Refractivity
80.9374
Polarizability
30.137371
Polar Surface Area
41.99
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