Molecule

ID:39334

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₄S
Molecular Mass
285.35926
Exact Mass
285.10347909
Charge
0
InChI
InChI=1S/C13H19NO4S/c1-13(2,3)18-12(17)14-9(8-11(15)16)7-10-5-4-6-19-10/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKey
USQYZXFFROGLRS-VIFPVBQESA-N
Canonic Smiles
OC(=O)C[C@H](Cc1cccs1)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cccs1
Calculated Properties
JChem
Acid pKa
4.883511
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8573965
LogD (pH = 7.4)
0.08983698
Log P
2.5674174
Molar Refractivity
71.6139
Polarizability
28.054932
Polar Surface Area
75.63
Rotatable Bonds
7
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