Molecule

ID:17855

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₅S
Molecular Mass
259.27892
Exact Mass
259.05144352
Charge
0
InChI
InChI=1S/C10H13NO5S/c1-11(2)17(14,15)9-5-3-8(4-6-9)16-7-10(12)13/h3-6H,7H2,1-2H3,(H,12,13)
InChIKey
LJBQWBUEQBZWNJ-UHFFFAOYSA-N
Canonic Smiles
CN(S(=O)(=O)c1ccc(cc1)OCC(=O)O)C
Isomeric Smiles
c1(S(=O)(=O)N(C)C)ccc(cc1)OCC(=O)O
Calculated Properties
JChem
Acid pKa
2.5501993
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.5018654
LogD (pH = 7.4)
-3.1622436
Log P
0.34694076
Molar Refractivity
60.5571
Polarizability
24.286875
Polar Surface Area
83.91
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