Molecule

ID:57802

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₄S
Molecular Mass
271.33268
Exact Mass
271.08782903
Charge
0
InChI
InChI=1S/C12H17NO4S/c1-3-4-9-13(2)18(16,17)11-7-5-10(6-8-11)12(14)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChIKey
BAULKVQBIJAJSA-UHFFFAOYSA-N
Canonic Smiles
CCCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)C
Isomeric Smiles
S(=O)(=O)(c1ccc(C(=O)O)cc1)N(CCCC)C
Calculated Properties
JChem
Acid pKa
3.5350266
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.050134543
LogD (pH = 7.4)
-1.3565156
Log P
2.0081105
Molar Refractivity
69.1391
Polarizability
27.185217
Polar Surface Area
74.68
Rotatable Bonds
5
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