Molecule

ID:26445

General Information
Structure
Molecular Formula
C₁₆H₁₉NO₂S
Molecular Mass
289.39256
Exact Mass
289.11364985
Charge
0
InChI
InChI=1S/C16H19NO2S/c1-4-11-5-7-12(8-6-11)13-9-20-15(17)14(13)16(18)19-10(2)3/h5-10H,4,17H2,1-3H3
InChIKey
FHKDPLMAWMZDDN-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)c1csc(c1C(=O)OC(C)C)N
Isomeric Smiles
c1(C(=O)OC(C)C)c(csc1N)c1ccc(cc1)CC
Calculated Properties
JChem
Acid pKa
17.593613
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.1228333
LogD (pH = 7.4)
5.1228333
Log P
5.1228333
Molar Refractivity
82.9952
Polarizability
32.78748
Polar Surface Area
52.32
Rotatable Bonds
5
Lipinski's Rule of Five
false
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