Molecule

ID:113155

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄S
Molecular Mass
215.22636
Exact Mass
215.02522877
Charge
0
InChI
InChI=1S/C8H9NO4S/c9-14(10,11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H2,9,10,11)
InChIKey
OAMPULWQGDEOHG-UHFFFAOYSA-N
Canonic Smiles
NS(=O)(=O)c1ccc2c(c1)OCCO2
Isomeric Smiles
S(=O)(=O)(c1cc2c(OCCO2)cc1)N
Calculated Properties
JChem
Acid pKa
10.311764
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.09240317
LogD (pH = 7.4)
0.09193798
Log P
0.09240911
Molar Refractivity
49.1733
Polarizability
20.016739
Polar Surface Area
78.62
Rotatable Bonds
1
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