Molecule

ID:122593

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₃S
Molecular Mass
234.271
Exact Mass
234.03506518
Charge
0
InChI
InChI=1S/C12H10O3S/c13-12(14)11-7-6-9(15-11)8-16-10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)
InChIKey
VCYCOVZXZLKXFK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)CSc1ccccc1
Isomeric Smiles
c1(oc(cc1)CSc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1149561
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.34732857
LogD (pH = 7.4)
-0.7551643
Log P
2.7040813
Molar Refractivity
63.1573
Polarizability
24.014982
Polar Surface Area
50.44
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