Molecule

ID:22516

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄S
Molecular Mass
283.34338
Exact Mass
283.08782903
Charge
0
InChI
InChI=1S/C13H17NO4S/c1-19(17,18)12-6-5-10(13(15)16)9-11(12)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)
InChIKey
CBYNXNKBSCPATK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)N1CCCCC1)S(=O)(=O)C
Isomeric Smiles
C(=O)(c1cc(c(cc1)S(=O)(=O)C)N1CCCCC1)O
Calculated Properties
JChem
Acid pKa
4.229164
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.1383783
LogD (pH = 7.4)
-1.5838863
Log P
1.4295473
Molar Refractivity
73.8884
Polarizability
28.307245
Polar Surface Area
74.68
Rotatable Bonds
3
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