Molecule

ID:86119

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂S
Molecular Mass
247.31282
Exact Mass
247.06669966
Charge
0
InChI
InChI=1S/C13H13NO2S/c1-2-16-12(15)8-11-9-17-13(14-11)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKey
JXKUWLHMTFDRRS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1csc(n1)c1ccccc1
Isomeric Smiles
n1c(c2ccccc2)scc1CC(=O)OCC
Calculated Properties
JChem
Acid pKa
19.504717
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.182968
LogD (pH = 7.4)
3.1831076
Log P
3.1831095
Molar Refractivity
76.8213
Polarizability
26.504923
Polar Surface Area
39.19
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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