Molecule

ID:28477

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NS
Molecular Mass
167.27122
Exact Mass
167.07687042
Charge
0
InChI
InChI=1S/C9H13NS/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,6-7,10H2,1H3
InChIKey
UICHAGDPKJUFAE-UHFFFAOYSA-N
Canonic Smiles
NCCSc1ccc(cc1)C
Isomeric Smiles
c1(SCCN)ccc(cc1)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.9310461
LogD (pH = 7.4)
-0.0029059902
Log P
2.0582151
Molar Refractivity
52.0111
Polarizability
20.38309
Polar Surface Area
26.02
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