Molecule

ID:14031

General Information
Structure
Molecular Formula
C₁₀H₁₃NO₄S
Molecular Mass
243.27952
Exact Mass
243.0565289
Charge
0
InChI
InChI=1S/C10H13NO4S/c1-2-9(10(12)13)11-16(14,15)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3,(H,12,13)
InChIKey
QHDGPWMINFIDFP-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)NS(=O)(=O)c1ccccc1
Isomeric Smiles
c1(S(=O)(=O)NC(C(=O)O)CC)ccccc1
Calculated Properties
JChem
Acid pKa
3.0983644
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.9999328
LogD (pH = 7.4)
-2.0900998
Log P
1.3722225
Molar Refractivity
58.2151
Polarizability
23.556679
Polar Surface Area
83.47
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