Molecule

ID:36569

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈BrFN₂O₂S₂
Molecular Mass
363.2258232
Exact Mass
361.91945973
Charge
0
InChI
InChI=1S/C11H8BrFN2O2S2/c12-5-1-2-7(6(13)3-5)14-9(16)4-8-10(17)15-11(18)19-8/h1-3,8H,4H2,(H,14,16)(H,15,17,18)
InChIKey
LEDYOUSECDTFEB-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1F)Br)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1c(cc(cc1)Br)F)S
Calculated Properties
JChem
Acid pKa
5.6927986
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6803045
LogD (pH = 7.4)
1.8279102
Log P
2.8759596
Molar Refractivity
78.6341
Polarizability
29.70235
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