Molecule

ID:117713

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃S
Molecular Mass
249.28564
Exact Mass
249.04596422
Charge
0
InChI
InChI=1S/C12H11NO3S/c1-8-7-17-11(13-8)6-16-10-4-2-9(3-5-10)12(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKey
GMAXVPUNJLXEQY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)OCc1scc(n1)C
Isomeric Smiles
n1c(scc1C)COc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.35409
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.88571185
LogD (pH = 7.4)
-0.8628704
Log P
2.06096
Molar Refractivity
63.5169
Polarizability
24.352516
Polar Surface Area
59.42
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