Molecule

ID:52068

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO₂S
Molecular Mass
229.68332
Exact Mass
228.99642718
Charge
0
InChI
InChI=1S/C9H8ClNO2S/c1-12-8-4-9(13-2)7(11-5-14)3-6(8)10/h3-4H,1-2H3
InChIKey
BXJOFCAXBGIDIR-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1cc(Cl)c(cc1OC)OC
Isomeric Smiles
c1(c(cc(c(c1)Cl)OC)OC)N=C=S
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2837727
LogD (pH = 7.4)
3.2837732
Log P
3.2837732
Molar Refractivity
60.8521
Polarizability
22.960829
Polar Surface Area
30.82
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