Molecule

ID:25458

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈ClNO₂S
Molecular Mass
289.73682
Exact Mass
288.99642718
Charge
0
InChI
InChI=1S/C14H8ClNO2S/c15-8-3-4-11-9(6-8)10(14(17)18)7-12(16-11)13-2-1-5-19-13/h1-7H,(H,17,18)
InChIKey
YAEBJLYHBXALJR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(cc(n2)c1cccs1)C(=O)O
Isomeric Smiles
c1(c2c(nc(c1)c1sccc1)ccc(c2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5529382
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2619128
LogD (pH = 7.4)
0.8438246
Log P
4.2027516
Molar Refractivity
73.6944
Polarizability
30.746674
Polar Surface Area
50.19
Rotatable Bonds
2
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