Molecule

ID:76793

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₂S
Molecular Mass
209.26484
Exact Mass
209.0510496
Charge
0
InChI
InChI=1S/C10H11NO2S/c1-3-6-14-9-8(10(12)13)5-4-7(2)11-9/h3-5H,1,6H2,2H3,(H,12,13)
InChIKey
KUJMECMMIKSIEP-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(n1)SCC=C)C(=O)O
Isomeric Smiles
n1c(ccc(c1SCC=C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.8980281
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5829459
LogD (pH = 7.4)
-0.91453147
Log P
2.0294924
Molar Refractivity
58.0331
Polarizability
21.875608
Polar Surface Area
50.19
Rotatable Bonds
4
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