Molecule

ID:30103

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₄S
Molecular Mass
231.26882
Exact Mass
231.0565289
Charge
0
InChI
InChI=1S/C9H13NO4S/c11-9-6-15(12,13)5-8(9)10-4-7-2-1-3-14-7/h1-3,8-11H,4-6H2
InChIKey
ORLZFELKWVMUAR-UHFFFAOYSA-N
Canonic Smiles
OC1CS(=O)(=O)CC1NCc1ccco1
Isomeric Smiles
S1(=O)(=O)CC(C(C1)O)NCc1occc1
Calculated Properties
JChem
Acid pKa
13.720169
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.3531394
LogD (pH = 7.4)
-1.3693258
Log P
-1.3183697
Molar Refractivity
52.9314
Polarizability
22.088337
Polar Surface Area
79.54
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