Molecule

ID:14172

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃S
Molecular Mass
239.29082
Exact Mass
239.06161428
Charge
0
InChI
InChI=1S/C11H13NO3S/c1-15-9-5-3-2-4-7(9)10-12-8(6-16-10)11(13)14/h2-5,8,10,12H,6H2,1H3,(H,13,14)
InChIKey
LEVUYFUCJRHCNR-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1C1SCC(N1)C(=O)O
Isomeric Smiles
C1(c2c(cccc2)OC)NC(CS1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7200968
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.5804543
LogD (pH = 7.4)
-1.4849796
Log P
-0.5376821
Molar Refractivity
61.7346
Polarizability
24.60289
Polar Surface Area
58.56
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