Molecule

ID:80276

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇BrN₂O₃
Molecular Mass
401.25388
Exact Mass
400.04225441
Charge
0
InChI
InChI=1S/C19H17BrN2O3/c1-25-14-5-2-12(3-6-14)8-9-21-19(24)18(23)16-11-22-17-7-4-13(20)10-15(16)17/h2-7,10-11,22H,8-9H2,1H3,(H,21,24)
InChIKey
HYLGBUMAKNXFKG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CCNC(=O)C(=O)c1c[nH]c2c1cc(Br)cc2
Isomeric Smiles
[nH]1cc(c2cc(ccc12)Br)C(=O)C(=O)NCCc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
11.989865
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.6301985
LogD (pH = 7.4)
3.6301882
Log P
3.6301987
Molar Refractivity
99.5147
Polarizability
38.978996
Polar Surface Area
71.19
Rotatable Bonds
6
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