Molecule

ID:13153

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₄S₂
Molecular Mass
275.34452
Exact Mass
275.0285999
Charge
0
InChI
InChI=1S/C10H13NO4S2/c12-10(13)8-3-5-11(6-4-8)17(14,15)9-2-1-7-16-9/h1-2,7-8H,3-6H2,(H,12,13)
InChIKey
UHLPQMBGBPAJFX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)S(=O)(=O)c1cccs1
Isomeric Smiles
S(=O)(=O)(c1sccc1)N1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.7479784
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.70627403
LogD (pH = 7.4)
-2.2393253
Log P
1.0461773
Molar Refractivity
62.6569
Polarizability
25.290308
Polar Surface Area
74.68
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