Molecule

ID:80728

General Information
Structure
MolImage
Molecular Formula
C₉H₉NOS
Molecular Mass
179.23886
Exact Mass
179.04048491
Charge
0
InChI
InChI=1S/C9H9NOS/c11-7-9-8(3-6-12-9)10-4-1-2-5-10/h1-6,11H,7H2
InChIKey
SMSUHWYHSLZKHS-UHFFFAOYSA-N
Canonic Smiles
OCc1sccc1n1cccc1
Isomeric Smiles
n1(c2c(scc2)CO)cccc1
Calculated Properties
JChem
Acid pKa
15.065246
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.5491
LogD (pH = 7.4)
1.5491
Log P
1.5491
Molar Refractivity
59.5162
Polarizability
19.39981
Polar Surface Area
25.16
Rotatable Bonds
2
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