Molecule

ID:42355

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃S
Molecular Mass
249.28564
Exact Mass
249.04596422
Charge
0
InChI
InChI=1S/C12H11NO3S/c1-16-10-4-2-8(3-5-10)12-13-9(7-17-12)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKey
HWRQFRXTBPYUEK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1scc(n1)CC(=O)O
Isomeric Smiles
n1c(scc1CC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
4.154158
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.145148
LogD (pH = 7.4)
-0.5515305
Log P
2.5227363
Molar Refractivity
73.7668
Polarizability
25.110617
Polar Surface Area
59.42
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