Molecule

ID:36567

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂O₂S₂
Molecular Mass
345.23536
Exact Mass
343.92888154
Charge
0
InChI
InChI=1S/C11H9BrN2O2S2/c12-6-3-1-2-4-7(6)13-9(15)5-8-10(16)14-11(17)18-8/h1-4,8H,5H2,(H,13,15)(H,14,16,17)
InChIKey
JEWULSHINZJDQM-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1Br)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1c(Br)cccc1)S
Calculated Properties
JChem
Acid pKa
5.740767
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5537155
LogD (pH = 7.4)
1.6949306
Log P
2.7332578
Molar Refractivity
78.4177
Polarizability
29.881649
Polar Surface Area
58.53
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