Molecule

ID:33335

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁NO₃S
Molecular Mass
285.31774
Exact Mass
285.04596422
Charge
0
InChI
InChI=1S/C15H11NO3S/c17-14(18)11-5-3-4-10(8-11)9-20-15-16-12-6-1-2-7-13(12)19-15/h1-8H,9H2,(H,17,18)
InChIKey
WOXNQRUDMFQBRT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)CSc1nc2c(o1)cccc2
Isomeric Smiles
c1(nc2c(o1)cccc2)SCc1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
4.0350537
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4347494
LogD (pH = 7.4)
0.7719884
Log P
3.9106107
Molar Refractivity
76.8733
Polarizability
30.660944
Polar Surface Area
63.33
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