Molecule

ID:59885

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O₂S
Molecular Mass
268.71936
Exact Mass
268.00732622
Charge
0
InChI
InChI=1S/C11H9ClN2O2S/c12-8-4-2-1-3-7(8)5-13-11-14-9(6-17-11)10(15)16/h1-4,6H,5H2,(H,13,14)(H,15,16)
InChIKey
BAYKHTSRZKOZRZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1CNc1scc(n1)C(=O)O
Isomeric Smiles
c1(nc(sc1)NCc1c(Cl)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9338465
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5775694
LogD (pH = 7.4)
-0.040344767
Log P
3.1610177
Molar Refractivity
67.2351
Polarizability
24.991093
Polar Surface Area
62.22
Rotatable Bonds
4
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