Molecule

ID:39970

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₃S
Molecular Mass
234.271
Exact Mass
234.03506518
Charge
0
InChI
InChI=1S/C12H10O3S/c13-12(14)11-10(6-7-16-11)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,14)
InChIKey
HUEDDFOWAJIHBA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sccc1OCc1ccccc1
Isomeric Smiles
c1(c(ccs1)OCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0774565
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6752378
LogD (pH = 7.4)
-0.0024613026
Log P
3.110512
Molar Refractivity
61.2799
Polarizability
23.45609
Polar Surface Area
46.53
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