Molecule

ID:100729

General Information
Structure
Molecular Formula
C₁₅H₁₁BrF₂N₂OS
Molecular Mass
385.2264464
Exact Mass
383.97435242
Charge
0
InChI
InChI=1S/C15H10F2N2OS.BrH/c16-9-5-6-11(17)12(7-9)18-15-19-13(8-21-15)10-3-1-2-4-14(10)20;/h1-8,20H,(H,18,19);1H
InChIKey
LPHUPRLIHYYNLL-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)Nc1scc(n1)c1ccccc1O)F.Br
Isomeric Smiles
n1c(Nc2cc(ccc2F)F)scc1c1ccccc1O.Br
Calculated Properties
JChem
Acid pKa
9.037285
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.770736
LogD (pH = 7.4)
4.761294
Log P
4.7711287
Molar Refractivity
76.4038
Polarizability
29.73181
Polar Surface Area
45.15
Rotatable Bonds
3
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