Molecule

ID:65073

General Information
Structure
Molecular Formula
C₁₀H₈O₂S
Molecular Mass
192.23432
Exact Mass
192.0245005
Charge
0
InChI
InChI=1S/C10H8O2S/c11-10-6-9(7-12-10)13-8-4-2-1-3-5-8/h1-6H,7H2
InChIKey
CQRLKSIDKBTDRC-UHFFFAOYSA-N
Canonic Smiles
O=C1OCC(=C1)Sc1ccccc1
Isomeric Smiles
C1C(=CC(=O)O1)Sc1ccccc1
Calculated Properties
JChem
Acid pKa
5.307389
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.7370247
LogD (pH = 7.4)
0.1057666
Log P
2.1441758
Molar Refractivity
53.8429
Polarizability
20.536428
Polar Surface Area
26.3
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