Molecule

ID:61326

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈O₃S
Molecular Mass
244.26582
Exact Mass
244.01941512
Charge
0
InChI
InChI=1S/C13H8O3S/c14-8-3-4-10-11(6-8)16-12(13(10)15)7-9-2-1-5-17-9/h1-7,14H/b12-7-
InChIKey
WIIIBLSEONHCHJ-GHXNOFRVSA-N
Canonic Smiles
Oc1ccc2c(c1)O/C(=C\c1cccs1)/C2=O
Isomeric Smiles
C\1(=C\c2sccc2)/C(=O)c2c(O1)cc(cc2)O
Calculated Properties
JChem
Acid pKa
7.6504936
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8085518
LogD (pH = 7.4)
2.6197193
Log P
2.8115904
Molar Refractivity
65.9171
Polarizability
24.54826
Polar Surface Area
46.53
Rotatable Bonds
1
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