Molecule

ID:80453

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂S
Molecular Mass
199.27002
Exact Mass
199.06669966
Charge
0
InChI
InChI=1S/C9H13NO2S/c1-9(2,3)12-8(11)10-7-4-5-13-6-7/h4-6H,1-3H3,(H,10,11)
InChIKey
PRWYQCYSADTIBZ-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1cscc1
Isomeric Smiles
N(c1cscc1)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.497684
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6646488
LogD (pH = 7.4)
2.6646457
Log P
2.664649
Molar Refractivity
53.456
Polarizability
20.109728
Polar Surface Area
38.33
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