Molecule

ID:13152

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₄S₂
Molecular Mass
275.34452
Exact Mass
275.0285999
Charge
0
InChI
InChI=1S/C10H13NO4S2/c12-10(13)8-3-1-5-11(7-8)17(14,15)9-4-2-6-16-9/h2,4,6,8H,1,3,5,7H2,(H,12,13)
InChIKey
RITOUJDZVRPURH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)S(=O)(=O)c1cccs1
Isomeric Smiles
c1cc(sc1)S(=O)(=O)N1CC(CCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.730679
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5670811
LogD (pH = 7.4)
-2.0907671
Log P
1.2020848
Molar Refractivity
62.5029
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