Molecule

ID:42659

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₄S
Molecular Mass
311.39654
Exact Mass
311.11912916
Charge
0
InChI
InChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)16-12(9-13(17)18)10-5-7-11(21-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)
InChIKey
NNEZAROGWHIRJI-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1)C(NC(=O)OC(C)(C)C)CC(=O)O
Isomeric Smiles
C(=O)(NC(CC(=O)O)c1ccc(SC)cc1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.3516726
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8177495
LogD (pH = 7.4)
0.069313556
Log P
2.994092
Molar Refractivity
82.6175
Polarizability
32.37757
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