Molecule

ID:55978

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄S
Molecular Mass
283.34338
Exact Mass
283.08782903
Charge
0
InChI
InChI=1S/C13H17NO4S/c15-13(16)8-5-11-3-6-12(7-4-11)19(17,18)14-9-1-2-10-14/h3-4,6-7H,1-2,5,8-10H2,(H,15,16)
InChIKey
MTQWYBPEKXZYQW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(cc1)S(=O)(=O)N1CCCC1
Isomeric Smiles
S(=O)(=O)(N1CCCC1)c1ccc(cc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.2778914
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6890719
LogD (pH = 7.4)
-1.9159471
Log P
1.5147431
Molar Refractivity
71.4589
Polarizability
28.326473
Polar Surface Area
74.68
Rotatable Bonds
4
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