Molecule

ID:13302

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃S
Molecular Mass
239.29082
Exact Mass
239.06161428
Charge
0
InChI
InChI=1S/C11H13NO3S/c13-10(9-2-1-7-16-9)12-5-3-8(4-6-12)11(14)15/h1-2,7-8H,3-6H2,(H,14,15)
InChIKey
NSWSBWQLPNNZQJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)C(=O)c1cccs1
Isomeric Smiles
c1cc(sc1)C(=O)N1CCC(CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3644414
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.09274475
LogD (pH = 7.4)
-1.6579268
Log P
1.2572303
Molar Refractivity
60.2016
Polarizability
22.765747
Polar Surface Area
57.61
Rotatable Bonds
2
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