Molecule

ID:87172

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂S
Molecular Mass
199.27002
Exact Mass
199.06669966
Charge
0
InChI
InChI=1S/C9H13NO2S/c1-2-7-13(11,12)9-6-4-3-5-8(9)10/h3-6H,2,7,10H2,1H3
InChIKey
DEQVKVCODPHASQ-UHFFFAOYSA-N
Canonic Smiles
CCCS(=O)(=O)c1ccccc1N
Isomeric Smiles
Nc1ccccc1S(=O)(=O)CCC
Calculated Properties
JChem
Acid pKa
17.776686
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.016129
LogD (pH = 7.4)
1.0161477
Log P
1.016148
Molar Refractivity
53.9516
Polarizability
21.134401
Polar Surface Area
60.16
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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