Molecule

ID:11572

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉NO₅S
Molecular Mass
349.40146
Exact Mass
349.09839371
Charge
0
InChI
InChI=1S/C17H19NO5S/c1-3-23-13-7-6-11(9-14(13)22-2)12(10-16(19)20)18-17(21)15-5-4-8-24-15/h4-9,12H,3,10H2,1-2H3,(H,18,21)(H,19,20)
InChIKey
PCBOOOIHCXCELU-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1OC)C(NC(=O)c1cccs1)CC(=O)O
Isomeric Smiles
C(=O)(NC(CC(=O)O)c1cc(c(cc1)OCC)OC)c1sccc1
Calculated Properties
JChem
Acid pKa
4.1509185
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.1359034
LogD (pH = 7.4)
-0.5650988
Log P
2.5011451
Molar Refractivity
89.6648
Polarizability
34.418964
Polar Surface Area
84.86
Rotatable Bonds
8
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