Molecule

ID:95262

General Information
Structure
Molecular Formula
C₂₃H₂₀BrFN₂O
Molecular Mass
439.3201032
Exact Mass
438.07430349
Charge
0
InChI
InChI=1S/C23H20FN2O.BrH/c24-20-9-7-18(8-10-20)23(27)16-26-13-11-17(12-14-26)5-6-19-15-25-22-4-2-1-3-21(19)22;/h1-4,7-15,25H,5-6,16H2;1H/q+1;/p-1
InChIKey
ZUIRKBLGSLTWFA-UHFFFAOYSA-M
Canonic Smiles
Fc1ccc(cc1)C(=O)C[n+]1ccc(cc1)CCc1c[nH]c2c1cccc2.[Br-]
Isomeric Smiles
[n+]1(ccc(cc1)CCc1c[nH]c2c1cccc2)CC(=O)c1ccc(cc1)F.[Br-]
Calculated Properties
JChem
Acid pKa
15.182022
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.822254
LogD (pH = 7.4)
0.822254
Log P
0.822254
Molar Refractivity
105.5993
Polarizability
40.979774
Polar Surface Area
36.74
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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