Molecule

ID:43670

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁BrN₂OS
Molecular Mass
347.22964
Exact Mass
345.97754598
Charge
0
InChI
InChI=1S/C15H11BrN2OS/c1-9-8-10(6-7-12(9)16)18-14(19)11-4-2-3-5-13(11)17-15(18)20/h2-8H,1H3,(H,17,20)
InChIKey
JZUASXQNZCDILO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1C)n1c(=S)[nH]c2c(c1=O)cccc2
Isomeric Smiles
n1(c(=S)[nH]c2c(c1=O)cccc2)c1cc(c(cc1)Br)C
Calculated Properties
JChem
Acid pKa
8.147668
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.799698
LogD (pH = 7.4)
4.7330422
Log P
4.800626
Molar Refractivity
89.1053
Polarizability
33.089546
Polar Surface Area
32.34
Rotatable Bonds
1
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