Molecule

ID:42347

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁ClO₂S
Molecular Mass
278.75394
Exact Mass
278.01682827
Charge
0
InChI
InChI=1S/C14H11ClO2S/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKey
XYLALGWPEGHXHS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CSc1ccccc1C(=O)O
Isomeric Smiles
c1(C(=O)O)c(SCc2ccc(Cl)cc2)cccc1
Calculated Properties
JChem
Acid pKa
3.4041922
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.400221
LogD (pH = 7.4)
1.0819334
Log P
4.4837856
Molar Refractivity
75.5397
Polarizability
28.998158
Polar Surface Area
37.3
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