Molecule

ID:11091

General Information
Structure
Molecular Formula
C₉H₈N₂O₂S
Molecular Mass
208.23702
Exact Mass
208.03064851
Charge
0
InChI
InChI=1S/C9H8N2O2S/c12-8(13)5-14-9-10-6-3-1-2-4-7(6)11-9/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKey
UYNVBLJQBCTRKV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.69156
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.1771722
LogD (pH = 7.4)
-1.4378769
Log P
1.0241196
Molar Refractivity
53.4329
Polarizability
21.903444
Polar Surface Area
65.98
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